3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide

C26H37N5O2 — CID 59695289

IUPAC3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN)cc1
InChIInChI=1S/C26H37N5O2/c1-18(2)16-30(17-19(3)4)25(32)20-7-12-23-24(15-20)31(14-6-13-27)26(29-23)28-21-8-10-22(33-5)11-9-21/h7-12,15,18-19H,6,13-14,16-17,27H2,1-5H3,(H,28,29)
InChIKeyCEEBGQYZABLJMY-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.89
Rot. Bonds11

About 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide

3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695289) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
PubChem CID59695289
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN)cc1
InChIInChI=1S/C26H37N5O2/c1-18(2)16-30(17-19(3)4)25(32)20-7-12-23-24(15-20)31(14-6-13-27)26(29-23)28-21-8-10-22(33-5)11-9-21/h7-12,15,18-19H,6,13-14,16-17,27H2,1-5H3,(H,28,29)
InChIKeyCEEBGQYZABLJMY-UHFFFAOYSA-N
XLogP4.89
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695064
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
CID 10031401
3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide
CID 142936979
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 59695235
2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770930
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 142937000
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
CID 59695207
2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 58771124

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide (CID 59695289) is 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide is COc1ccc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN)cc1.
What is the InChIKey of 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The InChIKey is CEEBGQYZABLJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-18(2)16-30(17-19(3)4)25(32)20-7-12-23-24(15-20)31(14-6-13-27)26(29-23)28-21-8-10-22(33-5)11-9-21/h7-12,15,18-19H,6,13-14,16-17,27H2,1-5H3,(H,28,29).
What are the key properties of 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).