1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea

C14H21ClN2O2 — CID 90523643

IUPAC1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(C)C(O)CCNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O2/c1-14(2,3)12(18)8-9-16-13(19)17-11-6-4-10(15)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyVVUFXNXFRIPVOC-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.26
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea

1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 90523643) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
PubChem CID90523643
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(C)C(O)CCNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O2/c1-14(2,3)12(18)8-9-16-13(19)17-11-6-4-10(15)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyVVUFXNXFRIPVOC-UHFFFAOYSA-N
XLogP3.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
CID 90523657
1-(4-chlorophenyl)-3-[(3R)-1-[(4-chlorophenyl)carbamoylamino]pentan-3-yl]urea
CID 40625211
N'-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
CID 90523603
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90523655
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-(4-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61355731
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95980208
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea (CID 90523643) is 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea is CC(C)(C)C(O)CCNC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is VVUFXNXFRIPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-14(2,3)12(18)8-9-16-13(19)17-11-6-4-10(15)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea?
1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 284.79 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 90523643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).