1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea

C22H33N3O2 — CID 89490434

IUPAC1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea
SMILESCC1(C)CCCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)NCc2ccccc2)C1
InChIInChI=1S/C22H33N3O2/c1-22(2)13-8-14-25(16-22)20(26)18-11-6-7-12-19(18)24-21(27)23-15-17-9-4-3-5-10-17/h3-5,9-10,18-19H,6-8,11-16H2,1-2H3,(H2,23,24,27)/t18-,19+/m0/s1
InChIKeyTZEBNWGSMRAXCD-RBUKOAKNSA-N
MW371.52 g/mol
LogP3.69
Rot. Bonds4

About 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea

1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea (PubChem CID 89490434) has the molecular formula C22H33N3O2 and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea
PubChem CID89490434
Molecular FormulaC22H33N3O2
Molecular Weight371.52 g/mol
Exact Mass371.26
IUPAC Name1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea
SMILESCC1(C)CCCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)NCc2ccccc2)C1
InChIInChI=1S/C22H33N3O2/c1-22(2)13-8-14-25(16-22)20(26)18-11-6-7-12-19(18)24-21(27)23-15-17-9-4-3-5-10-17/h3-5,9-10,18-19H,6-8,11-16H2,1-2H3,(H2,23,24,27)/t18-,19+/m0/s1
InChIKeyTZEBNWGSMRAXCD-RBUKOAKNSA-N
XLogP3.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
2-[(4-methylphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817088
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 131856617
N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
(3R)-N-benzyl-1-(3-fluorobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087628
N-benzyl-1-butanoyl-3-methylpiperidine-3-carboxamide
CID 53011171
(3R)-N-benzyl-1-butanoyl-3-methylpiperidine-3-carboxamide
CID 93071246

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea?
The IUPAC name of 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea (CID 89490434) is 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea?
The canonical SMILES for 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea is CC1(C)CCCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)NCc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea?
The InChIKey is TZEBNWGSMRAXCD-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-22(2)13-8-14-25(16-22)20(26)18-11-6-7-12-19(18)24-21(27)23-15-17-9-4-3-5-10-17/h3-5,9-10,18-19H,6-8,11-16H2,1-2H3,(H2,23,24,27)/t18-,19+/m0/s1.
What are the key properties of 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea?
1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea has a molecular weight of 371.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea is sourced from PubChem (CID 89490434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).