1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea

C16H20N2O2 — CID 116658753

IUPAC1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea
SMILESCC(NC(=O)NC1CCC1)c1cccc(C#CCO)c1
InChIInChI=1S/C16H20N2O2/c1-12(17-16(20)18-15-8-3-9-15)14-7-2-5-13(11-14)6-4-10-19/h2,5,7,11-12,15,19H,3,8-10H2,1H3,(H2,17,18,20)
InChIKeyAQCTXWOAQQEGNT-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.94
Rot. Bonds3

About 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea

1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea (PubChem CID 116658753) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea
PubChem CID116658753
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea
SMILESCC(NC(=O)NC1CCC1)c1cccc(C#CCO)c1
InChIInChI=1S/C16H20N2O2/c1-12(17-16(20)18-15-8-3-9-15)14-7-2-5-13(11-14)6-4-10-19/h2,5,7,11-12,15,19H,3,8-10H2,1H3,(H2,17,18,20)
InChIKeyAQCTXWOAQQEGNT-UHFFFAOYSA-N
XLogP1.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.94
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-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-2-methyloxolane-3-carboxamide
CID 79755724
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-2-methoxy-2-methylpropanamide
CID 103021864
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
1-[(1R)-1-(3-cyanophenyl)ethyl]-3-(1-cyclopentylpiperidin-4-yl)urea
CID 97088779
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 102922419
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide
CID 65215264
1-cyclopentyl-3-[(1R)-1-naphthalen-2-ylethyl]urea
CID 29026952
1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050637
ethyl 4-[1-(3-chlorophenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 55457285
1-cyclopentyl-3-[1-(4-methylphenyl)ethyl]urea
CID 47322191
1-cyclopentyl-3-[1-(4-ethylphenyl)ethyl]urea
CID 47128258

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea?
The IUPAC name of 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea (CID 116658753) is 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea is CC(NC(=O)NC1CCC1)c1cccc(C#CCO)c1.
What is the InChIKey of 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea?
The InChIKey is AQCTXWOAQQEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(17-16(20)18-15-8-3-9-15)14-7-2-5-13(11-14)6-4-10-19/h2,5,7,11-12,15,19H,3,8-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea?
1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea has a molecular weight of 272.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea is sourced from PubChem (CID 116658753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).