1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

C27H36N4O2 — CID 20883058

IUPAC1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C27H36N4O2/c1-4-33-17-7-14-28-26(32)22-12-15-30(16-13-22)27-29-24-8-5-6-9-25(24)31(27)19-23-18-20(2)10-11-21(23)3/h5-6,8-11,18,22H,4,7,12-17,19H2,1-3H3,(H,28,32)
InChIKeyLXWLQWZMSVTMTE-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.46
Rot. Bonds9

About 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (PubChem CID 20883058) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
PubChem CID20883058
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C27H36N4O2/c1-4-33-17-7-14-28-26(32)22-12-15-30(16-13-22)27-29-24-8-5-6-9-25(24)31(27)19-23-18-20(2)10-11-21(23)3/h5-6,8-11,18,22H,4,7,12-17,19H2,1-3H3,(H,28,32)
InChIKeyLXWLQWZMSVTMTE-UHFFFAOYSA-N
XLogP4.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylamino)propyl]-1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20883034
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
CID 20886929
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 20883026
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20883075
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 92716142
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(4-phenylbutan-2-yl)piperidine-4-carboxamide
CID 20883060
ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
CID 92716355
N-(3-ethoxypropyl)-1-(4-methyl-3-oxoquinoxalin-2-yl)piperidine-4-carboxamide
CID 30444209
1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-N-propylpiperidine-4-carboxamide
CID 6620028
1-(1-ethylbenzimidazol-2-yl)-N-(4-hydroxybutyl)piperidine-4-carboxamide
CID 16669306
N-(3-ethoxypropyl)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070354
N-(3-methoxypropyl)-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 16675719

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (CID 20883058) is 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The InChIKey is LXWLQWZMSVTMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-33-17-7-14-28-26(32)22-12-15-30(16-13-22)27-29-24-8-5-6-9-25(24)31(27)19-23-18-20(2)10-11-21(23)3/h5-6,8-11,18,22H,4,7,12-17,19H2,1-3H3,(H,28,32).
What are the key properties of 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 20883058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).