5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide

C24H31N5O4 — CID 178134631

IUPAC5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
SMILESCCN(CCCCC(N)=O)CCn1c(Cc2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H31N5O4/c1-3-27(13-5-4-6-23(25)30)14-15-28-22-12-9-19(29(31)32)17-21(22)26-24(28)16-18-7-10-20(33-2)11-8-18/h7-12,17H,3-6,13-16H2,1-2H3,(H2,25,30)
InChIKeyJRXQGRZGPFTNPZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.52
Rot. Bonds13

About 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide

5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide (PubChem CID 178134631) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
PubChem CID178134631
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
SMILESCCN(CCCCC(N)=O)CCn1c(Cc2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H31N5O4/c1-3-27(13-5-4-6-23(25)30)14-15-28-22-12-9-19(29(31)32)17-21(22)26-24(28)16-18-7-10-20(33-2)11-8-18/h7-12,17H,3-6,13-16H2,1-2H3,(H2,25,30)
InChIKeyJRXQGRZGPFTNPZ-UHFFFAOYSA-N
XLogP3.52
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
CID 178134637
N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
CID 178134639
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
CID 15327525
N,N-diethyl-3-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 155544312
N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
CID 91798929
N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172872060
1-[4-[[5-chloro-1-[2-(diethylamino)ethyl]benzimidazol-2-yl]methyl]phenyl]ethanone
CID 159419919
2-[2-[(4-aminophenyl)methyl]-5-methoxybenzimidazol-1-yl]ethanol
CID 82334385
N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride
CID 29791
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide?
The IUPAC name of 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide (CID 178134631) is 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide.
What is the SMILES notation for 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide?
The canonical SMILES for 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide is CCN(CCCCC(N)=O)CCn1c(Cc2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide?
The InChIKey is JRXQGRZGPFTNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-3-27(13-5-4-6-23(25)30)14-15-28-22-12-9-19(29(31)32)17-21(22)26-24(28)16-18-7-10-20(33-2)11-8-18/h7-12,17H,3-6,13-16H2,1-2H3,(H2,25,30).
What are the key properties of 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide?
5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide has a molecular weight of 453.54 g/mol, XLogP of 3.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide is sourced from PubChem (CID 178134631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).