2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide

C33H49N7O3 — CID 59695299

IUPAC2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCONC(=O)Nc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC2)cc1
InChIInChI=1S/C33H49N7O3/c1-24(2)15-21-39(22-16-25(3)4)31(41)26-9-14-29-30(23-26)40(20-8-19-38-17-6-7-18-38)32(36-29)34-27-10-12-28(13-11-27)35-33(42)37-43-5/h9-14,23-25H,6-8,15-22H2,1-5H3,(H,34,36)(H2,35,37,42)
InChIKeyZYUOGPCVUZYDKI-UHFFFAOYSA-N
MW591.80 g/mol
LogP6.48
Rot. Bonds15

About 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide

2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695299) has the molecular formula C33H49N7O3 and a molecular weight of 591.80 g/mol. Its IUPAC name is 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID59695299
Molecular FormulaC33H49N7O3
Molecular Weight591.80 g/mol
Exact Mass591.39
IUPAC Name2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCONC(=O)Nc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC2)cc1
InChIInChI=1S/C33H49N7O3/c1-24(2)15-21-39(22-16-25(3)4)31(41)26-9-14-29-30(23-26)40(20-8-19-38-17-6-7-18-38)32(36-29)34-27-10-12-28(13-11-27)35-33(42)37-43-5/h9-14,23-25H,6-8,15-22H2,1-5H3,(H,34,36)(H2,35,37,42)
InChIKeyZYUOGPCVUZYDKI-UHFFFAOYSA-N
XLogP6.48
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide
CID 58771117
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-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
CID 10031401
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695199
2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 59695235
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
CID 59695207
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 71105522
N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 59695299) is 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide is CONC(=O)Nc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC2)cc1.
What is the InChIKey of 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is ZYUOGPCVUZYDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O3/c1-24(2)15-21-39(22-16-25(3)4)31(41)26-9-14-29-30(23-26)40(20-8-19-38-17-6-7-18-38)32(36-29)34-27-10-12-28(13-11-27)35-33(42)37-43-5/h9-14,23-25H,6-8,15-22H2,1-5H3,(H,34,36)(H2,35,37,42).
What are the key properties of 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 591.80 g/mol, XLogP of 6.48, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).