1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea

C18H24N2O2 — CID 90575360

IUPAC1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCc1ccccc1OCC#CCNC(=O)NC1CCCCC1
InChIInChI=1S/C18H24N2O2/c1-15-9-5-6-12-17(15)22-14-8-7-13-19-18(21)20-16-10-3-2-4-11-16/h5-6,9,12,16H,2-4,10-11,13-14H2,1H3,(H2,19,20,21)
InChIKeyJPFGKXDTKQLFHQ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.01
Rot. Bonds4

About 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea

1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea (PubChem CID 90575360) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea
PubChem CID90575360
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCc1ccccc1OCC#CCNC(=O)NC1CCCCC1
InChIInChI=1S/C18H24N2O2/c1-15-9-5-6-12-17(15)22-14-8-7-13-19-18(21)20-16-10-3-2-4-11-16/h5-6,9,12,16H,2-4,10-11,13-14H2,1H3,(H2,19,20,21)
InChIKeyJPFGKXDTKQLFHQ-UHFFFAOYSA-N
XLogP3.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969798
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382
1-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]piperidine-3-carboxamide
CID 90575138
1-cyclododecyl-3-[(2-ethylphenoxy)methyl]urea
CID 108893285
(2S)-N-cyclooctyl-2-(2-methylphenoxy)propanamide
CID 94842700
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
1-[2-(cyanomethoxy)phenyl]-3-cyclohexylurea
CID 43369639
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
2-ethoxy-N-[4-(2-methylphenoxy)but-2-ynyl]acetamide
CID 90575160
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 46789069
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
CID 90575124
2-cyclohexyl-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 90575527

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea (CID 90575360) is 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea is Cc1ccccc1OCC#CCNC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The InChIKey is JPFGKXDTKQLFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-15-9-5-6-12-17(15)22-14-8-7-13-19-18(21)20-16-10-3-2-4-11-16/h5-6,9,12,16H,2-4,10-11,13-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea has a molecular weight of 300.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea is sourced from PubChem (CID 90575360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).