2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide

C24H29N5O — CID 175826560

IUPAC2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
SMILESCN1CC2CCC(C1)N2c1nc2ccccc2n1C(=O)NCCCc1ccccc1
InChIInChI=1S/C24H29N5O/c1-27-16-19-13-14-20(17-27)28(19)23-26-21-11-5-6-12-22(21)29(23)24(30)25-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3,(H,25,30)
InChIKeyJNDANTDMNGXYGG-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.51
Rot. Bonds5

About 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide

2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide (PubChem CID 175826560) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
PubChem CID175826560
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
SMILESCN1CC2CCC(C1)N2c1nc2ccccc2n1C(=O)NCCCc1ccccc1
InChIInChI=1S/C24H29N5O/c1-27-16-19-13-14-20(17-27)28(19)23-26-21-11-5-6-12-22(21)29(23)24(30)25-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3,(H,25,30)
InChIKeyJNDANTDMNGXYGG-UHFFFAOYSA-N
XLogP3.51
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.51
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

2-(4-cyclopropyl-3-oxopiperazin-1-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 175826540
2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide
CID 175826567
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
4-(1-methylpyrrolidin-3-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 156708196
3-(hydroxymethyl)-N-(3-phenylpropyl)azetidine-1-carboxamide
CID 121105872
2-methoxy-4-(1-methylpiperidin-4-yl)-N-(4-phenylbutyl)benzimidazole-1-carboxamide
CID 175826583
2-(4-methylpiperazin-1-yl)-N-[3-[1-(trifluoromethyl)cyclopropyl]propyl]benzimidazole-1-carboxamide
CID 175826573
N-benzyl-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 651770
(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124776899
N-butyl-2-methylbenzimidazole-1-carboxamide carbamate
CID 19876932
2-[2-(dimethylamino)ethoxy]-N-(2-phenylethyl)benzimidazole-1-carboxamide
CID 156708151
3-(4-cyclopropyltriazol-1-yl)-N-(3-phenylpropyl)azetidine-1-carboxamide
CID 121190256

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The IUPAC name of 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide (CID 175826560) is 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide.
What is the SMILES notation for 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The canonical SMILES for 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide is CN1CC2CCC(C1)N2c1nc2ccccc2n1C(=O)NCCCc1ccccc1.
What is the InChIKey of 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
The InChIKey is JNDANTDMNGXYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-27-16-19-13-14-20(17-27)28(19)23-26-21-11-5-6-12-22(21)29(23)24(30)25-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3,(H,25,30).
What are the key properties of 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide?
2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 175826560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).