1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C16H25ClN2O2 — CID 111478872

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN2O2/c1-12(20)10-16(2,3)11-19-15(21)18-8-7-13-5-4-6-14(17)9-13/h4-6,9,12,20H,7-8,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyWHHBXOUUFONMGJ-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.98
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111478872) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111478872
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN2O2/c1-12(20)10-16(2,3)11-19-15(21)18-8-7-13-5-4-6-14(17)9-13/h4-6,9,12,20H,7-8,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyWHHBXOUUFONMGJ-UHFFFAOYSA-N
XLogP2.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 111479334
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108901546
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 17380995
(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
CID 79022783
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
2-amino-N-[2-(3-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119270589
N-[2-(3-chlorophenyl)ethyl]-2-(propan-2-ylcarbamoylamino)acetamide
CID 112995856
1-[2-(3-chlorophenyl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 55570535
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111478872) is 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is WHHBXOUUFONMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-12(20)10-16(2,3)11-19-15(21)18-8-7-13-5-4-6-14(17)9-13/h4-6,9,12,20H,7-8,10-11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 312.84 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111478872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).