3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate

C32H36N6O4 — CID 138649318

IUPAC3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate
SMILESCN(C)CCCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C32H36N6O4/c1-37(2)15-5-17-41-31(39)23-11-13-25-27(19-23)35-29(33-25)21-7-9-22(10-8-21)30-34-26-14-12-24(20-28(26)36-30)32(40)42-18-6-16-38(3)4/h7-14,19-20H,5-6,15-18H2,1-4H3,(H,33,35)(H,34,36)
InChIKeyRFUHFPZRKBOICT-UHFFFAOYSA-N
MW568.68 g/mol
LogP4.99
Rot. Bonds12

About 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate

3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138649318) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate
PubChem CID138649318
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Name3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate
SMILESCN(C)CCCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C32H36N6O4/c1-37(2)15-5-17-41-31(39)23-11-13-25-27(19-23)35-29(33-25)21-7-9-22(10-8-21)30-34-26-14-12-24(20-28(26)36-30)32(40)42-18-6-16-38(3)4/h7-14,19-20H,5-6,15-18H2,1-4H3,(H,33,35)(H,34,36)
InChIKeyRFUHFPZRKBOICT-UHFFFAOYSA-N
XLogP4.99
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate (CID 138649318) is 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate is CN(C)CCCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is RFUHFPZRKBOICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-37(2)15-5-17-41-31(39)23-11-13-25-27(19-23)35-29(33-25)21-7-9-22(10-8-21)30-34-26-14-12-24(20-28(26)36-30)32(40)42-18-6-16-38(3)4/h7-14,19-20H,5-6,15-18H2,1-4H3,(H,33,35)(H,34,36).
What are the key properties of 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate?
3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-[4-[6-[3-(dimethylamino)propoxycarbonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138649318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).