1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea

C13H17ClN2O — CID 110490627

IUPAC1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-4-8-15-12(17)16-13(2,3)10-6-5-7-11(14)9-10/h4-7,9H,1,8H2,2-3H3,(H2,15,16,17)
InChIKeyOQWOOIUDCHYOEN-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.06
Rot. Bonds4

About 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea

1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea (PubChem CID 110490627) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea
PubChem CID110490627
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-4-8-15-12(17)16-13(2,3)10-6-5-7-11(14)9-10/h4-7,9H,1,8H2,2-3H3,(H2,15,16,17)
InChIKeyOQWOOIUDCHYOEN-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)propan-2-yl]urea
CID 110446838
4-amino-N-[2-(3-chlorophenyl)propan-2-yl]pentanamide
CID 120563069
6-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-N-prop-2-enylpyridine-3-carboxamide
CID 133472944
1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea
CID 54114932
N-[2-(3-chlorophenyl)propan-2-yl]-4-(trifluoromethyl)benzamide
CID 110445853
1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 110490622
2-amino-N-[2-(3-chlorophenyl)propan-2-yl]pentanamide
CID 119330329
N'-(3-chlorophenyl)-N-prop-2-enyloxamide
CID 2058074
(2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide
CID 97020992
2-(3-chlorophenyl)-N-(2-phenylpropan-2-yl)acetamide
CID 13118326
2-[2-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185997
N-[3-[2-(3-chlorophenyl)propan-2-ylamino]-3-oxopropyl]pyridine-4-carboxamide
CID 75372727

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea (CID 110490627) is 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea is C=CCNC(=O)NC(C)(C)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea?
The InChIKey is OQWOOIUDCHYOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-4-8-15-12(17)16-13(2,3)10-6-5-7-11(14)9-10/h4-7,9H,1,8H2,2-3H3,(H2,15,16,17).
What are the key properties of 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea?
1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea has a molecular weight of 252.74 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea is sourced from PubChem (CID 110490627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).