3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one

C57H83Cl4N9O5 — CID 159459350

About 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one

3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one (PubChem CID 159459350) has the molecular formula C57H83Cl4N9O5 and a molecular weight of 1116.16 g/mol. Its IUPAC name is 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one.

Molecular Properties

• Compound Name: 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one
• PubChem CID: 159459350
• Molecular Formula: C57H83Cl4N9O5
• Molecular Weight: 1116.16 g/mol
• Exact Mass: 1113.53
• IUPAC Name: 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one
• SMILES: CC(C)=O.CCCC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CN)CCCCC2)CC1.NCCC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccccc3)CCCCC2)CC1
• InChI: InChI=1S/C30H41Cl2N5O2.C24H36Cl2N4O2.C3H6O/c31-25-10-9-24(26(32)20-25)19-27(35-28(38)11-14-33)29(39)36-15-17-37(18-16-36)30(12-5-2-6-13-30)22-34-21-23-7-3-1-4-8-23;1-2-6-22(31)28-21(15-18-7-8-19(25)16-20(18)26)23(32)29-11-13-30(14-12-29)24(17-27)9-4-3-5-10-24;1-3(2)4/h1,3-4,7-10,20,27,34H,2,5-6,11-19,21-22,33H2,(H,35,38);7-8,16,21H,2-6,9-15,17,27H2,1H3,(H,28,31);1-2H3
• InChIKey: LUJSYKVDLBNUIW-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 186.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.16
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one?

The IUPAC name of 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one (CID 159459350) is 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one.

What is the SMILES notation for 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one?

The canonical SMILES for 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one is CC(C)=O.CCCC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CN)CCCCC2)CC1.NCCC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccccc3)CCCCC2)CC1.

What is the InChIKey of 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one?

The InChIKey is LUJSYKVDLBNUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N5O2.C24H36Cl2N4O2.C3H6O/c31-25-10-9-24(26(32)20-25)19-27(35-28(38)11-14-33)29(39)36-15-17-37(18-16-36)30(12-5-2-6-13-30)22-34-21-23-7-3-1-4-8-23;1-2-6-22(31)28-21(15-18-7-8-19(25)16-20(18)26)23(32)29-11-13-30(14-12-29)24(17-27)9-4-3-5-10-24;1-3(2)4/h1,3-4,7-10,20,27,34H,2,5-6,11-19,21-22,33H2,(H,35,38);7-8,16,21H,2-6,9-15,17,27H2,1H3,(H,28,31);1-2H3.

What are the key properties of 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one?

3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one has a molecular weight of 1116.16 g/mol, XLogP of 8.23, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one is sourced from PubChem (CID 159459350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).