1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea

C16H23N3O2 — CID 110896568

IUPAC1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H23N3O2/c1-3-4-9-19(10-11-20)16(21)18-13(2)15-7-5-14(12-17)6-8-15/h5-8,13,20H,3-4,9-11H2,1-2H3,(H,18,21)
InChIKeyXKYDMWZXQWIUFP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.42
Rot. Bonds7

About 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea

1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea (PubChem CID 110896568) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea
PubChem CID110896568
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H23N3O2/c1-3-4-9-19(10-11-20)16(21)18-13(2)15-7-5-14(12-17)6-8-15/h5-8,13,20H,3-4,9-11H2,1-2H3,(H,18,21)
InChIKeyXKYDMWZXQWIUFP-UHFFFAOYSA-N
XLogP2.42
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-chlorophenyl)ethyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110894919
N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112
1-butyl-1-(2-hydroxyethyl)-3-propan-2-ylurea
CID 60781183
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
CID 38290514
1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea
CID 87056414
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
1-ethyl-1-(2-hydroxyethyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 110894923
1-butyl-1-(2-hydroxyethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 110930009
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51083160
4-cyano-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655710

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea (CID 110896568) is 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea?
The InChIKey is XKYDMWZXQWIUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-4-9-19(10-11-20)16(21)18-13(2)15-7-5-14(12-17)6-8-15/h5-8,13,20H,3-4,9-11H2,1-2H3,(H,18,21).
What are the key properties of 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea?
1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea has a molecular weight of 289.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 110896568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).