N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide

C125H135N23O9 — CID 161258471

About N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide

N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide (PubChem CID 161258471) has the molecular formula C125H135N23O9 and a molecular weight of 2103.61 g/mol. Its IUPAC name is N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 161258471
• Molecular Formula: C125H135N23O9
• Molecular Weight: 2103.61 g/mol
• Exact Mass: 2102.08
• IUPAC Name: N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide
• SMILES: CN(Cc1ccccc1)C(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1.CN1CCN(C(=O)N/C(N)=N/Cc2cccc(CNC(=O)C(Cc3ccccc3)c3ccccc3)c2)CC1.COc1ccccc1CNC(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1.N/C(=N\Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1)NC(=O)Nc1ncccn1
• InChI: InChI=1S/C33H35N5O3.C33H35N5O2.C30H36N6O2.C29H29N7O2/c1-41-30-18-9-8-17-28(30)23-37-33(40)38-32(34)36-22-26-14-10-13-25(19-26)21-35-31(39)29(27-15-6-3-7-16-27)20-24-11-4-2-5-12-24;1-38(24-26-14-7-3-8-15-26)33(40)37-32(34)36-23-28-17-11-16-27(20-28)22-35-31(39)30(29-18-9-4-10-19-29)21-25-12-5-2-6-13-25;1-35-15-17-36(18-16-35)30(38)34-29(31)33-22-25-12-8-11-24(19-25)21-32-28(37)27(26-13-6-3-7-14-26)20-23-9-4-2-5-10-23;30-27(35-29(38)36-28-31-15-8-16-32-28)34-20-23-12-7-11-22(17-23)19-33-26(37)25(24-13-5-2-6-14-24)18-21-9-3-1-4-10-21/h2-19,29H,20-23H2,1H3,(H,35,39)(H4,34,36,37,38,40);2-20,30H,21-24H2,1H3,(H,35,39)(H3,34,36,37,40);2-14,19,27H,15-18,20-22H2,1H3,(H,32,37)(H3,31,33,34,38);1-17,25H,18-20H2,(H,33,37)(H4,30,31,32,34,35,36,38)
• InChIKey: VCFYECROSKLHES-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 455.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2103.61
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide (CID 161258471) is N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide is CN(Cc1ccccc1)C(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1.CN1CCN(C(=O)N/C(N)=N/Cc2cccc(CNC(=O)C(Cc3ccccc3)c3ccccc3)c2)CC1.COc1ccccc1CNC(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1.N/C(=N\Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1)NC(=O)Nc1ncccn1.

What is the InChIKey of N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide?

The InChIKey is VCFYECROSKLHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3.C33H35N5O2.C30H36N6O2.C29H29N7O2/c1-41-30-18-9-8-17-28(30)23-37-33(40)38-32(34)36-22-26-14-10-13-25(19-26)21-35-31(39)29(27-15-6-3-7-16-27)20-24-11-4-2-5-12-24;1-38(24-26-14-7-3-8-15-26)33(40)37-32(34)36-23-28-17-11-16-27(20-28)22-35-31(39)30(29-18-9-4-10-19-29)21-25-12-5-2-6-13-25;1-35-15-17-36(18-16-35)30(38)34-29(31)33-22-25-12-8-11-24(19-25)21-32-28(37)27(26-13-6-3-7-14-26)20-23-9-4-2-5-10-23;30-27(35-29(38)36-28-31-15-8-16-32-28)34-20-23-12-7-11-22(17-23)19-33-26(37)25(24-13-5-2-6-14-24)18-21-9-3-1-4-10-21/h2-19,29H,20-23H2,1H3,(H,35,39)(H4,34,36,37,38,40);2-20,30H,21-24H2,1H3,(H,35,39)(H3,34,36,37,40);2-14,19,27H,15-18,20-22H2,1H3,(H,32,37)(H3,31,33,34,38);1-17,25H,18-20H2,(H,33,37)(H4,30,31,32,34,35,36,38).

What are the key properties of N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide?

N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 2103.61 g/mol, XLogP of 16.49, 38 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 161258471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).