1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

C14H19N3O2 — CID 103710020

IUPAC1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3O2/c1-14(2,7-8-18)10-16-13(19)17-12-5-3-11(9-15)4-6-12/h3-6,18H,7-8,10H2,1-2H3,(H2,16,17,19)
InChIKeyDHZCFSIDQCVPGB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.09
Rot. Bonds5

About 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 103710020) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID103710020
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3O2/c1-14(2,7-8-18)10-16-13(19)17-12-5-3-11(9-15)4-6-12/h3-6,18H,7-8,10H2,1-2H3,(H2,16,17,19)
InChIKeyDHZCFSIDQCVPGB-UHFFFAOYSA-N
XLogP2.09
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate
CID 97307855
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 111474787
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea
CID 111474661
1-(4-amino-2,2-dimethylbutyl)-3-phenylurea
CID 106141235
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
N'-(4-bromophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)oxamide
CID 111491144
5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate
CID 6930402
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618197
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 103710020) is 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is CC(C)(CCO)CNC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is DHZCFSIDQCVPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,7-8-18)10-16-13(19)17-12-5-3-11(9-15)4-6-12/h3-6,18H,7-8,10H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 261.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 103710020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).