1-(2-cyano-6-methoxyphenyl)-3-pentylurea

C14H19N3O2 — CID 10377977

IUPAC1-(2-cyano-6-methoxyphenyl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C#N)cccc1OC
InChIInChI=1S/C14H19N3O2/c1-3-4-5-9-16-14(18)17-13-11(10-15)7-6-8-12(13)19-2/h6-8H,3-5,9H2,1-2H3,(H2,16,17,18)
InChIKeySGGBCLHRONESDI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.88
Rot. Bonds6

About 1-(2-cyano-6-methoxyphenyl)-3-pentylurea

1-(2-cyano-6-methoxyphenyl)-3-pentylurea (PubChem CID 10377977) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(2-cyano-6-methoxyphenyl)-3-pentylurea.

Molecular Properties

Compound Name1-(2-cyano-6-methoxyphenyl)-3-pentylurea
PubChem CID10377977
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(2-cyano-6-methoxyphenyl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C#N)cccc1OC
InChIInChI=1S/C14H19N3O2/c1-3-4-5-9-16-14(18)17-13-11(10-15)7-6-8-12(13)19-2/h6-8H,3-5,9H2,1-2H3,(H2,16,17,18)
InChIKeySGGBCLHRONESDI-UHFFFAOYSA-N
XLogP2.88
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(2-cyano-6-methoxyphenyl)urea
CID 107467258
1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107468863
4-(chloromethyl)-N-(2-cyano-6-methoxyphenyl)benzamide
CID 107467181
N-(2-cyano-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 107468131
(2S)-2-amino-N-(2-cyano-6-methoxyphenyl)-3-methylpentanamide
CID 107467870
N-(2-cyano-6-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 107467761
1-(2,6-dimethoxyphenyl)-3-(2-methoxyethyl)urea
CID 108867809
3-chloro-N-(2-cyano-6-methoxyphenyl)benzamide
CID 107468118
2-(3-chlorophenyl)-N-(2-cyano-6-methoxyphenyl)acetamide
CID 107468148
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-6-methoxyphenyl)-3-pentylurea?
The IUPAC name of 1-(2-cyano-6-methoxyphenyl)-3-pentylurea (CID 10377977) is 1-(2-cyano-6-methoxyphenyl)-3-pentylurea.
What is the SMILES notation for 1-(2-cyano-6-methoxyphenyl)-3-pentylurea?
The canonical SMILES for 1-(2-cyano-6-methoxyphenyl)-3-pentylurea is CCCCCNC(=O)Nc1c(C#N)cccc1OC.
What is the InChIKey of 1-(2-cyano-6-methoxyphenyl)-3-pentylurea?
The InChIKey is SGGBCLHRONESDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-4-5-9-16-14(18)17-13-11(10-15)7-6-8-12(13)19-2/h6-8H,3-5,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(2-cyano-6-methoxyphenyl)-3-pentylurea?
1-(2-cyano-6-methoxyphenyl)-3-pentylurea has a molecular weight of 261.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-6-methoxyphenyl)-3-pentylurea is sourced from PubChem (CID 10377977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).