1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea

C20H27N3O2 — CID 95263296

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(=O)N2CCCC2)c1)NC[C@@H]1CC=CCC1
InChIInChI=1S/C20H27N3O2/c24-19(23-11-4-5-12-23)18-10-6-9-17(13-18)15-22-20(25)21-14-16-7-2-1-3-8-16/h1-2,6,9-10,13,16H,3-5,7-8,11-12,14-15H2,(H2,21,22,25)/t16-/m1/s1
InChIKeyJWCZSGMXQGGLMK-MRXNPFEDSA-N
MW341.46 g/mol
LogP3.08
Rot. Bonds5

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea (PubChem CID 95263296) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
PubChem CID95263296
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(=O)N2CCCC2)c1)NC[C@@H]1CC=CCC1
InChIInChI=1S/C20H27N3O2/c24-19(23-11-4-5-12-23)18-10-6-9-17(13-18)15-22-20(25)21-14-16-7-2-1-3-8-16/h1-2,6,9-10,13,16H,3-5,7-8,11-12,14-15H2,(H2,21,22,25)/t16-/m1/s1
InChIKeyJWCZSGMXQGGLMK-MRXNPFEDSA-N
XLogP3.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[(1R)-cyclohex-3-en-1-yl]methylcarbamoylamino]methyl]phenyl]-2-methylpropanamide
CID 95263169
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
2-[(2S)-oxolan-2-yl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 94130282
4-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 55722351
[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 91919018
N-ethyl-4-[[3-(pyrrolidine-1-carbonyl)phenyl]methylcarbamoylamino]benzamide
CID 55804667
1-(4-chloro-3-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55747688
1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 55701806
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
2-(2,6-dimethylphenoxy)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55710063

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea (CID 95263296) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea is O=C(NCc1cccc(C(=O)N2CCCC2)c1)NC[C@@H]1CC=CCC1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The InChIKey is JWCZSGMXQGGLMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-19(23-11-4-5-12-23)18-10-6-9-17(13-18)15-22-20(25)21-14-16-7-2-1-3-8-16/h1-2,6,9-10,13,16H,3-5,7-8,11-12,14-15H2,(H2,21,22,25)/t16-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea has a molecular weight of 341.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea is sourced from PubChem (CID 95263296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).