1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea

C16H14ClN3O — CID 60813427

IUPAC1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
SMILESNCC#Cc1cccc(NC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C16H14ClN3O/c17-13-6-2-8-15(11-13)20-16(21)19-14-7-1-4-12(10-14)5-3-9-18/h1-2,4,6-8,10-11H,9,18H2,(H2,19,20,21)
InChIKeyKYTZUXNABQQDLN-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.29
Rot. Bonds2

About 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea

1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea (PubChem CID 60813427) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
PubChem CID60813427
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
SMILESNCC#Cc1cccc(NC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C16H14ClN3O/c17-13-6-2-8-15(11-13)20-16(21)19-14-7-1-4-12(10-14)5-3-9-18/h1-2,4,6-8,10-11H,9,18H2,(H2,19,20,21)
InChIKeyKYTZUXNABQQDLN-UHFFFAOYSA-N
XLogP3.29
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803750
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477904
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
CID 60804851
4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
CID 81292464
[3-(4-chlorobut-1-ynyl)phenyl]urea
CID 170468092
1-[2-(aminomethyl)phenyl]-3-(3-chlorophenyl)urea
CID 64896037
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803971
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-fluoro-6-hydroxybenzamide
CID 107016186
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
CID 60803778
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-propan-2-yloxyacetamide
CID 112603659
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea (CID 60813427) is 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea is NCC#Cc1cccc(NC(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is KYTZUXNABQQDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-13-6-2-8-15(11-13)20-16(21)19-14-7-1-4-12(10-14)5-3-9-18/h1-2,4,6-8,10-11H,9,18H2,(H2,19,20,21).
What are the key properties of 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea?
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 299.76 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 60813427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).