1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C15H20ClN3O2 — CID 111473269

IUPAC1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2/c1-10(20)7-15(2,3)9-18-14(21)19-12-5-4-11(8-17)13(16)6-12/h4-6,10,20H,7,9H2,1-3H3,(H2,18,19,21)
InChIKeyUTMXYADHFAABSI-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.13
Rot. Bonds5

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

1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111473269) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111473269
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2/c1-10(20)7-15(2,3)9-18-14(21)19-12-5-4-11(8-17)13(16)6-12/h4-6,10,20H,7,9H2,1-3H3,(H2,18,19,21)
InChIKeyUTMXYADHFAABSI-UHFFFAOYSA-N
XLogP3.13
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111475550
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473101
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51945011
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111473269) is 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is UTMXYADHFAABSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-10(20)7-15(2,3)9-18-14(21)19-12-5-4-11(8-17)13(16)6-12/h4-6,10,20H,7,9H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 309.80 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111473269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).