2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid

C21H28N4O3 — CID 69107720

IUPAC2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(c2)ncn3CCNC(=O)O)C1
InChIInChI=1S/C21H28N4O3/c1-20(2)9-15-10-21(3,11-20)12-25(15)18(26)14-4-5-17-16(8-14)23-13-24(17)7-6-22-19(27)28/h4-5,8,13,15,22H,6-7,9-12H2,1-3H3,(H,27,28)
InChIKeyLUESTSXEZUCUNW-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.34
Rot. Bonds4

About 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid

2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid (PubChem CID 69107720) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid
PubChem CID69107720
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(c2)ncn3CCNC(=O)O)C1
InChIInChI=1S/C21H28N4O3/c1-20(2)9-15-10-21(3,11-20)12-25(15)18(26)14-4-5-17-16(8-14)23-13-24(17)7-6-22-19(27)28/h4-5,8,13,15,22H,6-7,9-12H2,1-3H3,(H,27,28)
InChIKeyLUESTSXEZUCUNW-UHFFFAOYSA-N
XLogP3.34
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid with MolForge

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Related Compounds

Dabigatran
CID 216210
Tanogitran
CID 9826322
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
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Bix 02565
CID 53246941
Benzenecarboximidamide, 4-(((1-methyl-5-(1-(1-pyrrolidinylcarbonyl)cyclopropyl)-1H-benzimidazol-2-yl)methyl)amino)-
CID 9953722
4-fluoro-N-[6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650694
4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
CID 134277633
(1-Tert-butylbenzimidazol-5-yl)-piperidin-1-ylmethanone
CID 71307836
1-phenyl-1H-benzo[d]imidazole-5-carboxamide
CID 5328470
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]-1H-1,3-benzodiazole-5-carboxamide
CID 25218674
2-([1,1'-Biphenyl]-4-yl)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-N-methyl-1H-benzo[d]imidazole-6-carboxamide
CID 74767926
1-[4-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 2469376

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid (CID 69107720) is 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid is CC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(c2)ncn3CCNC(=O)O)C1.
What is the InChIKey of 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid?
The InChIKey is LUESTSXEZUCUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-20(2)9-15-10-21(3,11-20)12-25(15)18(26)14-4-5-17-16(8-14)23-13-24(17)7-6-22-19(27)28/h4-5,8,13,15,22H,6-7,9-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid?
2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid has a molecular weight of 384.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]ethylcarbamic acid is sourced from PubChem (CID 69107720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).