1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea

C14H21ClN2O — CID 112839734

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
SMILESCC(NC(=O)NCC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-10(11-6-5-7-12(15)8-11)17-13(18)16-9-14(2,3)4/h5-8,10H,9H2,1-4H3,(H2,16,17,18)
InChIKeyZZNWNUDTOJSJNR-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.75
Rot. Bonds3

About 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea

1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea (PubChem CID 112839734) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
PubChem CID112839734
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
SMILESCC(NC(=O)NCC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-10(11-6-5-7-12(15)8-11)17-13(18)16-9-14(2,3)4/h5-8,10H,9H2,1-4H3,(H2,16,17,18)
InChIKeyZZNWNUDTOJSJNR-UHFFFAOYSA-N
XLogP3.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
1-[1-(3-chlorophenyl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
CID 51274319
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 78773548
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 110909987
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337805
1-[1-(3-chlorophenyl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437923
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
CID 79815010
2-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 61266625
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea (CID 112839734) is 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea is CC(NC(=O)NCC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea?
The InChIKey is ZZNWNUDTOJSJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-10(11-6-5-7-12(15)8-11)17-13(18)16-9-14(2,3)4/h5-8,10H,9H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea?
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea has a molecular weight of 268.79 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea is sourced from PubChem (CID 112839734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).