1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea

C15H28N2O2 — CID 97326679

IUPAC1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
SMILESCC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@@H]1CC=CCC1
InChIInChI=1S/C15H28N2O2/c1-11(2)13(18)15(3,4)10-16-14(19)17-12-8-6-5-7-9-12/h5-6,11-13,18H,7-10H2,1-4H3,(H2,16,17,19)/t12-,13-/m1/s1
InChIKeyNNCLPERXSHOXFF-CHWSQXEVSA-N
MW268.40 g/mol
LogP2.44
Rot. Bonds5

About 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea

1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea (PubChem CID 97326679) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
PubChem CID97326679
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
SMILESCC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@@H]1CC=CCC1
InChIInChI=1S/C15H28N2O2/c1-11(2)13(18)15(3,4)10-16-14(19)17-12-8-6-5-7-9-12/h5-6,11-13,18H,7-10H2,1-4H3,(H2,16,17,19)/t12-,13-/m1/s1
InChIKeyNNCLPERXSHOXFF-CHWSQXEVSA-N
XLogP2.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The IUPAC name of 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea (CID 97326679) is 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea.
What is the SMILES notation for 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The canonical SMILES for 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea is CC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@@H]1CC=CCC1.
What is the InChIKey of 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The InChIKey is NNCLPERXSHOXFF-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-11(2)13(18)15(3,4)10-16-14(19)17-12-8-6-5-7-9-12/h5-6,11-13,18H,7-10H2,1-4H3,(H2,16,17,19)/t12-,13-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea has a molecular weight of 268.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea is sourced from PubChem (CID 97326679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).