1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea

C15H17ClN2O2 — CID 116658773

IUPAC1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea
SMILESO=C(Nc1ccc(Cl)cc1C#CCCO)NC1CCC1
InChIInChI=1S/C15H17ClN2O2/c16-12-7-8-14(11(10-12)4-1-2-9-19)18-15(20)17-13-5-3-6-13/h7-8,10,13,19H,2-3,5-6,9H2,(H2,17,18,20)
InChIKeyIHAZFZSNIGAACA-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.75
Rot. Bonds3

About 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea

1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea (PubChem CID 116658773) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea
PubChem CID116658773
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea
SMILESO=C(Nc1ccc(Cl)cc1C#CCCO)NC1CCC1
InChIInChI=1S/C15H17ClN2O2/c16-12-7-8-14(11(10-12)4-1-2-9-19)18-15(20)17-13-5-3-6-13/h7-8,10,13,19H,2-3,5-6,9H2,(H2,17,18,20)
InChIKeyIHAZFZSNIGAACA-UHFFFAOYSA-N
XLogP2.75
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.75
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

1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
CID 81280608
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]cyclopropanecarboxamide
CID 81263993
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]oxolane-2-carboxamide
CID 81264318
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
CID 81263564
1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
CID 116658735
1-(2-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16771427
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922441
1-cyclopentyl-3-(2,5-dichlorophenyl)urea
CID 47192576
3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
CID 81268460
1-(4-chloro-2-methylphenyl)-3-cycloheptylurea
CID 47132649
1-(5-chloro-2-fluorophenyl)-3-cyclohexylurea
CID 47103534
1-cyclohexyl-3-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]urea
CID 82750019

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea?
The IUPAC name of 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea (CID 116658773) is 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea is O=C(Nc1ccc(Cl)cc1C#CCCO)NC1CCC1.
What is the InChIKey of 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea?
The InChIKey is IHAZFZSNIGAACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-12-7-8-14(11(10-12)4-1-2-9-19)18-15(20)17-13-5-3-6-13/h7-8,10,13,19H,2-3,5-6,9H2,(H2,17,18,20).
What are the key properties of 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea?
1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea has a molecular weight of 292.77 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea is sourced from PubChem (CID 116658773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).