1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea

C14H21ClN2O — CID 42952666

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
SMILESCCCC(C)NC(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-4-6-10(2)16-14(18)17-11(3)12-7-5-8-13(15)9-12/h5,7-11H,4,6H2,1-3H3,(H2,16,17,18)
InChIKeyUGGBRVZKTIFJEN-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.89
Rot. Bonds5

About 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea

1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea (PubChem CID 42952666) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
PubChem CID42952666
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
SMILESCCCC(C)NC(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-4-6-10(2)16-14(18)17-11(3)12-7-5-8-13(15)9-12/h5,7-11H,4,6H2,1-3H3,(H2,16,17,18)
InChIKeyUGGBRVZKTIFJEN-UHFFFAOYSA-N
XLogP3.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65221198
(2S)-2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]pentanamide
CID 93467019
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
CID 79815010
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
4-amino-N-[1-(3-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559119
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]hexanamide
CID 81372543
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826878

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea (CID 42952666) is 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea is CCCC(C)NC(=O)NC(C)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea?
The InChIKey is UGGBRVZKTIFJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-4-6-10(2)16-14(18)17-11(3)12-7-5-8-13(15)9-12/h5,7-11H,4,6H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea?
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea has a molecular weight of 268.79 g/mol, XLogP of 3.89, 5 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-pentan-2-ylurea is sourced from PubChem (CID 42952666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).