1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea

C14H19ClN2O — CID 108911577

IUPAC1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
SMILESCC(C)(C)/C=C/NC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-14(2,3)7-8-16-13(18)17-10-11-5-4-6-12(15)9-11/h4-9H,10H2,1-3H3,(H2,16,17,18)/b8-7+
InChIKeyJALZPVGUGXRFCQ-BQYQJAHWSA-N
MW266.77 g/mol
LogP3.70
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea

1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea (PubChem CID 108911577) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
PubChem CID108911577
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
SMILESCC(C)(C)/C=C/NC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-14(2,3)7-8-16-13(18)17-10-11-5-4-6-12(15)9-11/h4-9H,10H2,1-3H3,(H2,16,17,18)/b8-7+
InChIKeyJALZPVGUGXRFCQ-BQYQJAHWSA-N
XLogP3.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 115428746
N-[(3-chlorophenyl)methyl]propanamide
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1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(3-chlorophenyl)methyl]urea
CID 108907128
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutanamide
CID 70795299
N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 18205641
1-[(3-chlorophenyl)methyl]-3-(2,6-dichlorophenyl)urea
CID 108898743
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
1-[(5-chloro-2-methylphenyl)methyl]-3-[(3-chlorophenyl)methyl]urea
CID 42609411
1-[(3-chlorophenyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 110307002
1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911589

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea (CID 108911577) is 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea is CC(C)(C)/C=C/NC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The InChIKey is JALZPVGUGXRFCQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-14(2,3)7-8-16-13(18)17-10-11-5-4-6-12(15)9-11/h4-9H,10H2,1-3H3,(H2,16,17,18)/b8-7+.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea?
1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea has a molecular weight of 266.77 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea is sourced from PubChem (CID 108911577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).