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

C19H21N3O2 — CID 111452903

IUPAC1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea
SMILESN#CCc1ccc(NC(=O)NCC(CCO)c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2/c20-12-10-15-6-8-18(9-7-15)22-19(24)21-14-17(11-13-23)16-4-2-1-3-5-16/h1-9,17,23H,10-11,13-14H2,(H2,21,22,24)
InChIKeyBLDXFWYONHQQOQ-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.04
Rot. Bonds7

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

1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea (PubChem CID 111452903) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea
PubChem CID111452903
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea
SMILESN#CCc1ccc(NC(=O)NCC(CCO)c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2/c20-12-10-15-6-8-18(9-7-15)22-19(24)21-14-17(11-13-23)16-4-2-1-3-5-16/h1-9,17,23H,10-11,13-14H2,(H2,21,22,24)
InChIKeyBLDXFWYONHQQOQ-UHFFFAOYSA-N
XLogP3.04
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea
CID 111431240
1-(2,6-dimethylphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452788
1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111926804
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
1-(4-hydroxy-2-phenylbutyl)-3-pyridin-2-ylurea
CID 111450045
1-(3-ethoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453141
3-amino-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 43709065
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 62302036
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
1-(5-hydroxy-3-phenylpentyl)-3-(4-methoxyphenyl)urea
CID 121112426
1-(2,5-difluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452641

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea (CID 111452903) is 1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea is N#CCc1ccc(NC(=O)NCC(CCO)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea?
The InChIKey is BLDXFWYONHQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-12-10-15-6-8-18(9-7-15)22-19(24)21-14-17(11-13-23)16-4-2-1-3-5-16/h1-9,17,23H,10-11,13-14H2,(H2,21,22,24).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea?
1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea has a molecular weight of 323.40 g/mol, XLogP of 3.04, 7 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-(4-hydroxy-2-phenylbutyl)urea is sourced from PubChem (CID 111452903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).