3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide

C29H42N6O2 — CID 10031115

IUPAC3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1
InChIInChI=1S/C29H42N6O2/c1-20(2)13-17-34(18-14-21(3)4)28(37)23-9-12-25-26(19-23)35(16-6-15-30)29(33-25)32-24-10-7-22(8-11-24)27(36)31-5/h7-12,19-21H,6,13-18,30H2,1-5H3,(H,31,36)(H,32,33)
InChIKeyHBPHTVJZSWBAGS-UHFFFAOYSA-N
MW506.70 g/mol
LogP5.02
Rot. Bonds13

About 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide

3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide (PubChem CID 10031115) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
PubChem CID10031115
Molecular FormulaC29H42N6O2
Molecular Weight506.70 g/mol
Exact Mass506.34
IUPAC Name3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1
InChIInChI=1S/C29H42N6O2/c1-20(2)13-17-34(18-14-21(3)4)28(37)23-9-12-25-26(19-23)35(16-6-15-30)29(33-25)32-24-10-7-22(8-11-24)27(36)31-5/h7-12,19-21H,6,13-18,30H2,1-5H3,(H,31,36)(H,32,33)
InChIKeyHBPHTVJZSWBAGS-UHFFFAOYSA-N
XLogP5.02
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide?
The IUPAC name of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide (CID 10031115) is 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide?
The canonical SMILES for 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide is CNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1.
What is the InChIKey of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide?
The InChIKey is HBPHTVJZSWBAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-20(2)13-17-34(18-14-21(3)4)28(37)23-9-12-25-26(19-23)35(16-6-15-30)29(33-25)32-24-10-7-22(8-11-24)27(36)31-5/h7-12,19-21H,6,13-18,30H2,1-5H3,(H,31,36)(H,32,33).
What are the key properties of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide?
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide has a molecular weight of 506.70 g/mol, XLogP of 5.02, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide is sourced from PubChem (CID 10031115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).