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

C14H19N3O2 — CID 111431240

IUPAC1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H19N3O2/c1-2-3-13(18)10-16-14(19)17-12-6-4-11(5-7-12)8-9-15/h4-7,13,18H,2-3,8,10H2,1H3,(H2,16,17,19)
InChIKeyCSVCLVDZIUVJKR-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.04
Rot. Bonds6

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

1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea (PubChem CID 111431240) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea
PubChem CID111431240
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H19N3O2/c1-2-3-13(18)10-16-14(19)17-12-6-4-11(5-7-12)8-9-15/h4-7,13,18H,2-3,8,10H2,1H3,(H2,16,17,19)
InChIKeyCSVCLVDZIUVJKR-UHFFFAOYSA-N
XLogP2.04
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
CID 62301370
1-(2-hydroxypentyl)-3-pyridin-4-ylurea
CID 111119369
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
1-(4-butan-2-yloxyphenyl)-3-(2-hydroxypentyl)urea
CID 111474234
1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452903
1-(3-fluorophenyl)-3-(2-hydroxypentyl)urea
CID 111119363
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
N-(2-hydroxypentyl)-N'-(4-methylphenyl)oxamide
CID 115623569
2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid
CID 62301210
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
2-cyano-N-[4-(cyanomethyl)phenyl]-2-propylpentanamide
CID 62303424
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 62302036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea (CID 111431240) is 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea is CCCC(O)CNC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea?
The InChIKey is CSVCLVDZIUVJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-3-13(18)10-16-14(19)17-12-6-4-11(5-7-12)8-9-15/h4-7,13,18H,2-3,8,10H2,1H3,(H2,16,17,19).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea?
1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea has a molecular weight of 261.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea is sourced from PubChem (CID 111431240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).