N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide

C11H12BrClN2O3 — CID 82860607

IUPACN-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide
SMILESCOc1cc(NC(=O)NC(=O)C(C)Cl)ccc1Br
InChIInChI=1S/C11H12BrClN2O3/c1-6(13)10(16)15-11(17)14-7-3-4-8(12)9(5-7)18-2/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyDCAZGIKQMSQMSW-UHFFFAOYSA-N
MW335.59 g/mol
LogP2.73
Rot. Bonds3

About N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide

N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide (PubChem CID 82860607) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide
PubChem CID82860607
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC NameN-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide
SMILESCOc1cc(NC(=O)NC(=O)C(C)Cl)ccc1Br
InChIInChI=1S/C11H12BrClN2O3/c1-6(13)10(16)15-11(17)14-7-3-4-8(12)9(5-7)18-2/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyDCAZGIKQMSQMSW-UHFFFAOYSA-N
XLogP2.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
CID 82860469
N-[(5-bromo-2-methoxyphenyl)carbamoyl]-2-chloropropanamide
CID 54967415
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157
N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide
CID 107033761
2-chloro-N-[(3-methoxyphenyl)carbamoyl]propanamide
CID 43146331
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 82859069
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)-3-methylpentanamide
CID 113314970
(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928242
2-chloro-N-[[4-(methoxymethyl)phenyl]carbamoyl]propanamide
CID 114253205
chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
CID 164652567
(2R)-2-amino-N-(4-bromo-3-methoxyphenyl)-2-phenylacetamide
CID 81425486

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide?
The IUPAC name of N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide (CID 82860607) is N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide.
What is the SMILES notation for N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide?
The canonical SMILES for N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide is COc1cc(NC(=O)NC(=O)C(C)Cl)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide?
The InChIKey is DCAZGIKQMSQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-6(13)10(16)15-11(17)14-7-3-4-8(12)9(5-7)18-2/h3-6H,1-2H3,(H2,14,15,16,17).
What are the key properties of N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide?
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide has a molecular weight of 335.59 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide is sourced from PubChem (CID 82860607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).