4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide

C23H27N5O — CID 156708073

IUPAC4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
SMILESCN1C[C@H]2C[C@@H]1CN2c1cccc2c1ncn2C(=O)NCCCc1ccccc1
InChIInChI=1S/C23H27N5O/c1-26-14-19-13-18(26)15-27(19)20-10-5-11-21-22(20)25-16-28(21)23(29)24-12-6-9-17-7-3-2-4-8-17/h2-5,7-8,10-11,16,18-19H,6,9,12-15H2,1H3,(H,24,29)/t18-,19-/m1/s1
InChIKeyXTYVDVRSJCYHOJ-RTBURBONSA-N
MW389.50 g/mol
LogP3.12
Rot. Bonds5

About 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide

4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide (PubChem CID 156708073) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
PubChem CID156708073
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
SMILESCN1C[C@H]2C[C@@H]1CN2c1cccc2c1ncn2C(=O)NCCCc1ccccc1
InChIInChI=1S/C23H27N5O/c1-26-14-19-13-18(26)15-27(19)20-10-5-11-21-22(20)25-16-28(21)23(29)24-12-6-9-17-7-3-2-4-8-17/h2-5,7-8,10-11,16,18-19H,6,9,12-15H2,1H3,(H,24,29)/t18-,19-/m1/s1
InChIKeyXTYVDVRSJCYHOJ-RTBURBONSA-N
XLogP3.12
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.12
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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 166046436
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CID 156708196
4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)benzimidazole-1-carboxamide
CID 156708014
4-methyl-N-(2-phenylethyl)benzimidazole-1-carboxamide
CID 167679804
3-(hydroxymethyl)-N-(3-phenylpropyl)azetidine-1-carboxamide
CID 121105872
2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 175826560
5-methyl-N-(2-phenylethyl)imidazo[4,5-b]pyridine-1-carboxamide
CID 167680894
1-[4-(1-methylpiperidin-4-yl)benzimidazol-1-yl]-4-phenylbutan-1-one
CID 167658829
N-(3-phenylpropyl)-3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134161266
N-(3-phenylpropyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108990483
(2R,4R)-4-hydroxy-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 79000393
5-methyl-1-(2-methylphenyl)-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692615

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The IUPAC name of 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide (CID 156708073) is 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide.
What is the SMILES notation for 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The canonical SMILES for 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide is CN1C[C@H]2C[C@@H]1CN2c1cccc2c1ncn2C(=O)NCCCc1ccccc1.
What is the InChIKey of 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The InChIKey is XTYVDVRSJCYHOJ-RTBURBONSA-N. The full InChI is InChI=1S/C23H27N5O/c1-26-14-19-13-18(26)15-27(19)20-10-5-11-21-22(20)25-16-28(21)23(29)24-12-6-9-17-7-3-2-4-8-17/h2-5,7-8,10-11,16,18-19H,6,9,12-15H2,1H3,(H,24,29)/t18-,19-/m1/s1.
What are the key properties of 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 156708073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).