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

C29H45Cl2N7O2 — CID 10031401

IUPAC3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
SMILESCNC(=O)Nc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1.Cl.Cl
InChIInChI=1S/C29H43N7O2.2ClH/c1-20(2)13-17-35(18-14-21(3)4)27(37)22-7-12-25-26(19-22)36(16-6-15-30)28(34-25)32-23-8-10-24(11-9-23)33-29(38)31-5;;/h7-12,19-21H,6,13-18,30H2,1-5H3,(H,32,34)(H2,31,33,38);2*1H
InChIKeyHPXHNSABHSXBQR-UHFFFAOYSA-N
MW594.63 g/mol
LogP6.26
Rot. Bonds13

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

3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride (PubChem CID 10031401) has the molecular formula C29H45Cl2N7O2 and a molecular weight of 594.63 g/mol. Its IUPAC name is 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
PubChem CID10031401
Molecular FormulaC29H45Cl2N7O2
Molecular Weight594.63 g/mol
Exact Mass593.30
IUPAC Name3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
SMILESCNC(=O)Nc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1.Cl.Cl
InChIInChI=1S/C29H43N7O2.2ClH/c1-20(2)13-17-35(18-14-21(3)4)27(37)22-7-12-25-26(19-22)36(16-6-15-30)28(34-25)32-23-8-10-24(11-9-23)33-29(38)31-5;;/h7-12,19-21H,6,13-18,30H2,1-5H3,(H,32,34)(H2,31,33,38);2*1H
InChIKeyHPXHNSABHSXBQR-UHFFFAOYSA-N
XLogP6.26
TPSA117.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695064
3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695289
2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 59695235
N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide
CID 142936803
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 58771124
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
CID 59695207
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide
CID 58771091

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride?
The IUPAC name of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride (CID 10031401) is 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride?
The canonical SMILES for 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride is CNC(=O)Nc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1.Cl.Cl.
What is the InChIKey of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride?
The InChIKey is HPXHNSABHSXBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O2.2ClH/c1-20(2)13-17-35(18-14-21(3)4)27(37)22-7-12-25-26(19-22)36(16-6-15-30)28(34-25)32-23-8-10-24(11-9-23)33-29(38)31-5;;/h7-12,19-21H,6,13-18,30H2,1-5H3,(H,32,34)(H2,31,33,38);2*1H.
What are the key properties of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride?
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride has a molecular weight of 594.63 g/mol, XLogP of 6.26, 13 rotatable bonds, 4 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-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 10031401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).