1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea

C16H21N3O2 — CID 51116767

IUPAC1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)Nc2cccc(OCC#N)c2)CC1
InChIInChI=1S/C16H21N3O2/c1-12-5-7-13(8-6-12)18-16(20)19-14-3-2-4-15(11-14)21-10-9-17/h2-4,11-13H,5-8,10H2,1H3,(H2,18,19,20)
InChIKeyOJPRVLMIODDVAV-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.29
Rot. Bonds4

About 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea

1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea (PubChem CID 51116767) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea
PubChem CID51116767
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)Nc2cccc(OCC#N)c2)CC1
InChIInChI=1S/C16H21N3O2/c1-12-5-7-13(8-6-12)18-16(20)19-14-3-2-4-15(11-14)21-10-9-17/h2-4,11-13H,5-8,10H2,1H3,(H2,18,19,20)
InChIKeyOJPRVLMIODDVAV-UHFFFAOYSA-N
XLogP3.29
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
1-[3-(cyanomethoxy)phenyl]-3-(3-methylphenyl)urea
CID 43369603
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
1-[3-(cyanomethoxy)phenyl]-3-ethylurea
CID 43175550
N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 55878588
methyl N-[3-[2-[(4-methylcyclohexyl)amino]-2-oxoethoxy]phenyl]carbamate
CID 75532248
[3-(cyanomethoxy)phenyl]urea
CID 43369607
4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 55800283
N-[3-(cyanomethoxy)phenyl]piperidine-4-carboxamide
CID 43708772
N-[3-(cyanomethoxy)phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79776862
5-[[3-(cyanomethoxy)phenyl]carbamoyl]oxolane-2-carboxylic acid
CID 102687992
2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea?
The IUPAC name of 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea (CID 51116767) is 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea is CC1CCC(NC(=O)Nc2cccc(OCC#N)c2)CC1.
What is the InChIKey of 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea?
The InChIKey is OJPRVLMIODDVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-5-7-13(8-6-12)18-16(20)19-14-3-2-4-15(11-14)21-10-9-17/h2-4,11-13H,5-8,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea?
1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea has a molecular weight of 287.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea is sourced from PubChem (CID 51116767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).