1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea

C12H13ClN2O — CID 70628817

IUPAC1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
SMILESCC#CCN(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-3-4-9-15(2)12(16)14-11-7-5-10(13)6-8-11/h5-8H,9H2,1-2H3,(H,14,16)
InChIKeyUIVCOKKSLWCIFX-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.83
Rot. Bonds2

About 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea

1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea (PubChem CID 70628817) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
PubChem CID70628817
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
SMILESCC#CCN(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-3-4-9-15(2)12(16)14-11-7-5-10(13)6-8-11/h5-8H,9H2,1-2H3,(H,14,16)
InChIKeyUIVCOKKSLWCIFX-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea 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

3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
CID 3723720
3-(4-chlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54941815
3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
CID 78969978
N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide
CID 167904904
3-(4-chlorophenyl)-1-ethyl-1-[(2R)-2-hydroxypropyl]urea
CID 94777007
tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
CID 173361300
3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea
CID 21449176
3-(4-chlorophenyl)-1-(4-hydroxyphenyl)-1-methylurea
CID 28740219
N-but-2-ynyl-4-chloroaniline
CID 54578604
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea?
The IUPAC name of 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea (CID 70628817) is 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea.
What is the SMILES notation for 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea?
The canonical SMILES for 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea is CC#CCN(C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea?
The InChIKey is UIVCOKKSLWCIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-4-9-15(2)12(16)14-11-7-5-10(13)6-8-11/h5-8H,9H2,1-2H3,(H,14,16).
What are the key properties of 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea?
1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea has a molecular weight of 236.70 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea is sourced from PubChem (CID 70628817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).