1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea

C16H20N2O2 — CID 116658735

IUPAC1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
SMILESCc1cc(C#CCCO)ccc1NC(=O)NC1CCC1
InChIInChI=1S/C16H20N2O2/c1-12-11-13(5-2-3-10-19)8-9-15(12)18-16(20)17-14-6-4-7-14/h8-9,11,14,19H,3-4,6-7,10H2,1H3,(H2,17,18,20)
InChIKeyBAYOLUWZTYWTMB-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.40
Rot. Bonds3

About 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea

1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea (PubChem CID 116658735) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
PubChem CID116658735
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
SMILESCc1cc(C#CCCO)ccc1NC(=O)NC1CCC1
InChIInChI=1S/C16H20N2O2/c1-12-11-13(5-2-3-10-19)8-9-15(12)18-16(20)17-14-6-4-7-14/h8-9,11,14,19H,3-4,6-7,10H2,1H3,(H2,17,18,20)
InChIKeyBAYOLUWZTYWTMB-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea
CID 116658773
4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114811753
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
CID 104671804
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826565
1-cyclopropyl-N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]methanesulfonamide
CID 64989273
2-cyclopentyl-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]acetamide
CID 60803544
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 63079979
1-(4-chloro-2-methylphenyl)-3-cycloheptylurea
CID 47132649
1-cyclopropyl-3-[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]urea
CID 62700814
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 60803530
N-cyclopentyl-4-(cyclopropylcarbamoylamino)-3-methylbenzamide
CID 48645772

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea (CID 116658735) is 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea is Cc1cc(C#CCCO)ccc1NC(=O)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea?
The InChIKey is BAYOLUWZTYWTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-11-13(5-2-3-10-19)8-9-15(12)18-16(20)17-14-6-4-7-14/h8-9,11,14,19H,3-4,6-7,10H2,1H3,(H2,17,18,20).
What are the key properties of 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea?
1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea has a molecular weight of 272.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea is sourced from PubChem (CID 116658735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).