1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea

C13H18ClN3O — CID 108914663

IUPAC1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1ccc(N)c(Cl)c1)C(C)C
InChIInChI=1S/C13H18ClN3O/c1-8(2)9(3)7-16-13(18)17-10-4-5-12(15)11(14)6-10/h4-8H,15H2,1-3H3,(H2,16,17,18)/b9-7+
InChIKeyVKBIJWSJRHLCEP-VQHVLOKHSA-N
MW267.76 g/mol
LogP3.60
Rot. Bonds3

About 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea

1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea (PubChem CID 108914663) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
PubChem CID108914663
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1ccc(N)c(Cl)c1)C(C)C
InChIInChI=1S/C13H18ClN3O/c1-8(2)9(3)7-16-13(18)17-10-4-5-12(15)11(14)6-10/h4-8H,15H2,1-3H3,(H2,16,17,18)/b9-7+
InChIKeyVKBIJWSJRHLCEP-VQHVLOKHSA-N
XLogP3.60
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914572
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
1-(4-amino-3-chlorophenyl)-3-(4-methylphenyl)urea
CID 82862192
(4-amino-3-chlorophenyl)carbamic acid
CID 18543733
1-(4-amino-3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 82861747
1-(4-amino-3-chlorophenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906166
1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914830
1-(4-amino-3-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869425
1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914686
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108859278
1-(4-amino-3-chlorophenyl)-3-(2,5-dichlorophenyl)urea
CID 82861443
1-(4-amino-3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866651

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea (CID 108914663) is 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea is C/C(=C\NC(=O)Nc1ccc(N)c(Cl)c1)C(C)C.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The InChIKey is VKBIJWSJRHLCEP-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-8(2)9(3)7-16-13(18)17-10-4-5-12(15)11(14)6-10/h4-8H,15H2,1-3H3,(H2,16,17,18)/b9-7+.
What are the key properties of 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea has a molecular weight of 267.76 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea is sourced from PubChem (CID 108914663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).