1-butyl-1-[(2,3-dichlorophenyl)methyl]urea

C12H16Cl2N2O — CID 118625499

IUPAC1-butyl-1-[(2,3-dichlorophenyl)methyl]urea
SMILESCCCCN(Cc1cccc(Cl)c1Cl)C(N)=O
InChIInChI=1S/C12H16Cl2N2O/c1-2-3-7-16(12(15)17)8-9-5-4-6-10(13)11(9)14/h4-6H,2-3,7-8H2,1H3,(H2,15,17)
InChIKeyHCQPQZSSQOEBRF-UHFFFAOYSA-N
MW275.18 g/mol
LogP3.67
Rot. Bonds5

About 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea

1-butyl-1-[(2,3-dichlorophenyl)methyl]urea (PubChem CID 118625499) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-butyl-1-[(2,3-dichlorophenyl)methyl]urea
PubChem CID118625499
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name1-butyl-1-[(2,3-dichlorophenyl)methyl]urea
SMILESCCCCN(Cc1cccc(Cl)c1Cl)C(N)=O
InChIInChI=1S/C12H16Cl2N2O/c1-2-3-7-16(12(15)17)8-9-5-4-6-10(13)11(9)14/h4-6H,2-3,7-8H2,1H3,(H2,15,17)
InChIKeyHCQPQZSSQOEBRF-UHFFFAOYSA-N
XLogP3.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-N-[(2,3-dichlorophenyl)methyl]-N-ethylacetamide
CID 66568409
methyl 2-[(2,3-dichlorophenyl)methyl-propylamino]acetate
CID 103821518
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
N-butyl-N-[(2-chlorophenyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119769462
2-amino-N-(2-amino-2-oxoethyl)-N-butyl-6-chlorobenzamide
CID 63658073
2-amino-N-[(2,3-dichlorophenyl)methyl]-N,2-dimethylpentanamide;hydrochloride
CID 119682478
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
2-amino-N-[(2,3-dichlorophenyl)methyl]-N,2-dimethylbutanamide
CID 79805999
(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide
CID 6076120
2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119769463
2-[(2-amino-6-chlorophenyl)methyl-butylamino]acetamide
CID 63747289
methyl 3-[(2,3-dichlorophenyl)methyl-ethylamino]propanoate
CID 113228358

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea?
The IUPAC name of 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea (CID 118625499) is 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea.
What is the SMILES notation for 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea?
The canonical SMILES for 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea is CCCCN(Cc1cccc(Cl)c1Cl)C(N)=O.
What is the InChIKey of 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea?
The InChIKey is HCQPQZSSQOEBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-2-3-7-16(12(15)17)8-9-5-4-6-10(13)11(9)14/h4-6H,2-3,7-8H2,1H3,(H2,15,17).
What are the key properties of 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea?
1-butyl-1-[(2,3-dichlorophenyl)methyl]urea has a molecular weight of 275.18 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(2,3-dichlorophenyl)methyl]urea is sourced from PubChem (CID 118625499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).