3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea

C12H13ClN2O — CID 78969978

IUPAC3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
SMILESC#CCN(CC)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-3-9-15(4-2)12(16)14-11-7-5-10(13)6-8-11/h1,5-8H,4,9H2,2H3,(H,14,16)
InChIKeyMLUXXCRBYIIZSO-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.83
Rot. Bonds3

About 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea

3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea (PubChem CID 78969978) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
PubChem CID78969978
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
SMILESC#CCN(CC)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-3-9-15(4-2)12(16)14-11-7-5-10(13)6-8-11/h1,5-8H,4,9H2,2H3,(H,14,16)
InChIKeyMLUXXCRBYIIZSO-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea 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

1-(2-aminoethyl)-3-(4-chlorophenyl)-1-ethylurea
CID 82354382
3-(4-chlorophenyl)-1-ethyl-1-[(2R)-2-hydroxypropyl]urea
CID 94777007
ethyl 2-[(4-chlorophenyl)carbamoyl-ethylamino]acetate
CID 54900426
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 17180082
2-(4-chlorophenoxy)-N-ethyl-N-prop-2-ynylacetamide
CID 78970690
3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea
CID 78969976
2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283330
2-(2-chloro-6-fluorophenyl)-N-ethyl-N-prop-2-ynylacetamide
CID 78970591
1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
CID 70628817
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
CID 81435072
2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284203
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea
CID 166327906

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea (CID 78969978) is 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea is C#CCN(CC)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea?
The InChIKey is MLUXXCRBYIIZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-9-15(4-2)12(16)14-11-7-5-10(13)6-8-11/h1,5-8H,4,9H2,2H3,(H,14,16).
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea?
3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea has a molecular weight of 236.70 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea is sourced from PubChem (CID 78969978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).