4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide

C40H55N7O6 — CID 18791305

About 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide

4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide (PubChem CID 18791305) has the molecular formula C40H55N7O6 and a molecular weight of 729.92 g/mol. Its IUPAC name is 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
• PubChem CID: 18791305
• Molecular Formula: C40H55N7O6
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.42
• IUPAC Name: 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1NC(=O)c1ccccc1OCCCN=C(N)N
• InChI: InChI=1S/C40H55N7O6/c1-28-15-18-33(36(26-28)53-24-10-6-7-14-37(48)47-22-19-30(20-23-47)45(2)3)46(4)39(50)29-16-17-32(35(27-29)51-5)44-38(49)31-12-8-9-13-34(31)52-25-11-21-43-40(41)42/h8-9,12-13,15-18,26-27,30H,6-7,10-11,14,19-25H2,1-5H3,(H,44,49)(H4,41,42,43)
• InChIKey: XJPRMVXDOZXOHM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 165.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide (CID 18791305) is 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1NC(=O)c1ccccc1OCCCN=C(N)N.

What is the InChIKey of 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?

The InChIKey is XJPRMVXDOZXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N7O6/c1-28-15-18-33(36(26-28)53-24-10-6-7-14-37(48)47-22-19-30(20-23-47)45(2)3)46(4)39(50)29-16-17-32(35(27-29)51-5)44-38(49)31-12-8-9-13-34(31)52-25-11-21-43-40(41)42/h8-9,12-13,15-18,26-27,30H,6-7,10-11,14,19-25H2,1-5H3,(H,44,49)(H4,41,42,43).

What are the key properties of 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?

4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide has a molecular weight of 729.92 g/mol, XLogP of 5.07, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 18791305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).