N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine

C30H40N6 — CID 143848596

About N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine

N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine (PubChem CID 143848596) has the molecular formula C30H40N6 and a molecular weight of 484.69 g/mol. Its IUPAC name is N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine
• PubChem CID: 143848596
• Molecular Formula: C30H40N6
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.33
• IUPAC Name: N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine
• SMILES: C=N/C=C(\NCCN(C)CCC)c1ccc(-c2ccc(-c3nc([C@@H]4CCCN4C)[nH]c3C)cc2)cc1
• InChI: InChI=1S/C30H40N6/c1-6-18-35(4)20-17-32-27(21-31-3)25-13-9-23(10-14-25)24-11-15-26(16-12-24)29-22(2)33-30(34-29)28-8-7-19-36(28)5/h9-16,21,28,32H,3,6-8,17-20H2,1-2,4-5H3,(H,33,34)/b27-21-/t28-/m0/s1
• InChIKey: ZJABAEUNIMAYER-QJRULXJOSA-N
• XLogP: 5.75
• TPSA: 59.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine?

The IUPAC name of N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine (CID 143848596) is N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine.

What is the SMILES notation for N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine?

The canonical SMILES for N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine is C=N/C=C(\NCCN(C)CCC)c1ccc(-c2ccc(-c3nc([C@@H]4CCCN4C)[nH]c3C)cc2)cc1.

What is the InChIKey of N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine?

The InChIKey is ZJABAEUNIMAYER-QJRULXJOSA-N. The full InChI is InChI=1S/C30H40N6/c1-6-18-35(4)20-17-32-27(21-31-3)25-13-9-23(10-14-25)24-11-15-26(16-12-24)29-22(2)33-30(34-29)28-8-7-19-36(28)5/h9-16,21,28,32H,3,6-8,17-20H2,1-2,4-5H3,(H,33,34)/b27-21-/t28-/m0/s1.

What are the key properties of N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine?

N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine has a molecular weight of 484.69 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 143848596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).