3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea

C18H25N3O2 — CID 86784494

IUPAC3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea
SMILESCC(O)CN(C(=O)Nc1ccc(CC#N)cc1)C1CCCCC1
InChIInChI=1S/C18H25N3O2/c1-14(22)13-21(17-5-3-2-4-6-17)18(23)20-16-9-7-15(8-10-16)11-12-19/h7-10,14,17,22H,2-6,11,13H2,1H3,(H,20,23)
InChIKeyCICUUJOPYXPPRR-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.30
Rot. Bonds5

About 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea

3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea (PubChem CID 86784494) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea.

Molecular Properties

Compound Name3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea
PubChem CID86784494
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea
SMILESCC(O)CN(C(=O)Nc1ccc(CC#N)cc1)C1CCCCC1
InChIInChI=1S/C18H25N3O2/c1-14(22)13-21(17-5-3-2-4-6-17)18(23)20-16-9-7-15(8-10-16)11-12-19/h7-10,14,17,22H,2-6,11,13H2,1H3,(H,20,23)
InChIKeyCICUUJOPYXPPRR-UHFFFAOYSA-N
XLogP3.30
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3-(2-ethylpyrimidin-5-yl)-1-(2-hydroxypropyl)urea
CID 75505185
1-cyclohexyl-1-[(2R)-2-hydroxypropyl]-3-(2-propan-2-yloxyphenyl)urea
CID 97261269
1-cyclohexyl-1-(2-hydroxypropyl)-3-prop-2-ynylurea
CID 75457866
1-cyclohexyl-1-[(2R)-2-hydroxypropyl]-3-prop-2-ynylurea
CID 97308157
1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184924
3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea
CID 95570913
3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111790574
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697
2-[4-(cyanomethyl)anilino]-N-cyclopropyl-N-ethylacetamide
CID 62302192
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
1,1-dicyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 4171224

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea?
The IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea (CID 86784494) is 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea.
What is the SMILES notation for 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea?
The canonical SMILES for 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea is CC(O)CN(C(=O)Nc1ccc(CC#N)cc1)C1CCCCC1.
What is the InChIKey of 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea?
The InChIKey is CICUUJOPYXPPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14(22)13-21(17-5-3-2-4-6-17)18(23)20-16-9-7-15(8-10-16)11-12-19/h7-10,14,17,22H,2-6,11,13H2,1H3,(H,20,23).
What are the key properties of 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea?
3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea has a molecular weight of 315.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)phenyl]-1-cyclohexyl-1-(2-hydroxypropyl)urea is sourced from PubChem (CID 86784494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).