4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide

C23H28N4O2 — CID 166046436

IUPAC4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
SMILESC[C@@H]1CN(c2cccc3c2ncn3C(=O)NCCCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C23H28N4O2/c1-17-14-26(15-18(2)29-17)20-11-6-12-21-22(20)25-16-27(21)23(28)24-13-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,16-18H,7,10,13-15H2,1-2H3,(H,24,28)/t17-,18+
InChIKeyHAYAZQZSECSZTQ-HDICACEKSA-N
MW392.50 g/mol
LogP3.84
Rot. Bonds5

About 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide (PubChem CID 166046436) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
PubChem CID166046436
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
SMILESC[C@@H]1CN(c2cccc3c2ncn3C(=O)NCCCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C23H28N4O2/c1-17-14-26(15-18(2)29-17)20-11-6-12-21-22(20)25-16-27(21)23(28)24-13-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,16-18H,7,10,13-15H2,1-2H3,(H,24,28)/t17-,18+
InChIKeyHAYAZQZSECSZTQ-HDICACEKSA-N
XLogP3.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.84
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

4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 156708073
4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)benzimidazole-1-carboxamide
CID 156708014
4-(1-methylpyrrolidin-3-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 156708196
4-methyl-N-(2-phenylethyl)benzimidazole-1-carboxamide
CID 167679804
3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102781918
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-phenylpropanamide
CID 55710399
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
3-(hydroxymethyl)-N-(3-phenylpropyl)azetidine-1-carboxamide
CID 121105872
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199272
5-methyl-N-(2-phenylethyl)imidazo[4,5-b]pyridine-1-carboxamide
CID 167680894
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide (CID 166046436) is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide.
What is the SMILES notation for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The canonical SMILES for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide is C[C@@H]1CN(c2cccc3c2ncn3C(=O)NCCCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The InChIKey is HAYAZQZSECSZTQ-HDICACEKSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17-14-26(15-18(2)29-17)20-11-6-12-21-22(20)25-16-27(21)23(28)24-13-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,16-18H,7,10,13-15H2,1-2H3,(H,24,28)/t17-,18+.
What are the key properties of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 166046436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).