(3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide

C21H22N4O2 — CID 51570436

IUPAC(3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide
SMILESO=C(NC1=N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H22N4O2/c26-19(15-9-3-1-4-10-15)24-20-23-17-13-7-8-14-18(17)25(20)21(27)22-16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2,(H,22,27)(H,23,24,26)/t17-,18-/m1/s1
InChIKeyGZFWQNNKEHHSEK-QZTJIDSGSA-N
MW362.43 g/mol
LogP3.63
Rot. Bonds2

About (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide

(3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide (PubChem CID 51570436) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide
PubChem CID51570436
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide
SMILESO=C(NC1=N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H22N4O2/c26-19(15-9-3-1-4-10-15)24-20-23-17-13-7-8-14-18(17)25(20)21(27)22-16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2,(H,22,27)(H,23,24,26)/t17-,18-/m1/s1
InChIKeyGZFWQNNKEHHSEK-QZTJIDSGSA-N
XLogP3.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide with MolForge

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Related Compounds

N-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]benzamide
CID 934867
N-phenyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-9-carboxamide
CID 4164736
cyclopentanesulfonamide;N-phenylbenzamide
CID 174727310
4-benzamido-N-cyclopentylbenzamide
CID 1262350
N-(4-cyclohexylphenyl)benzamide
CID 10333838
molecular hydrogen;N-phenylbenzamide
CID 145238042
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
N-(2-cyclohexylpyrazol-3-yl)benzamide
CID 51145839
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
3-methyl-N-phenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 3050914
4-[cyclopentyl(methyl)sulfamoyl]-N-phenylbenzamide
CID 7656046
(4-benzamidophenyl) cyclopentanecarboxylate
CID 26191011

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide?
The IUPAC name of (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide (CID 51570436) is (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide.
What is the SMILES notation for (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide?
The canonical SMILES for (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide is O=C(NC1=N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide?
The InChIKey is GZFWQNNKEHHSEK-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-19(15-9-3-1-4-10-15)24-20-23-17-13-7-8-14-18(17)25(20)21(27)22-16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2,(H,22,27)(H,23,24,26)/t17-,18-/m1/s1.
What are the key properties of (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide?
(3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-benzamido-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxamide is sourced from PubChem (CID 51570436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).