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

C11H12BrClN2O3 — CID 82860469

IUPACN-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
SMILESCOc1cc(NC(=O)NC(=O)CCCl)ccc1Br
InChIInChI=1S/C11H12BrClN2O3/c1-18-9-6-7(2-3-8(9)12)14-11(17)15-10(16)4-5-13/h2-3,6H,4-5H2,1H3,(H2,14,15,16,17)
InChIKeyWZBPVMODNCSVSS-UHFFFAOYSA-N
MW335.59 g/mol
LogP2.73
Rot. Bonds4

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

N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide (PubChem CID 82860469) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
PubChem CID82860469
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC NameN-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
SMILESCOc1cc(NC(=O)NC(=O)CCCl)ccc1Br
InChIInChI=1S/C11H12BrClN2O3/c1-18-9-6-7(2-3-8(9)12)14-11(17)15-10(16)4-5-13/h2-3,6H,4-5H2,1H3,(H2,14,15,16,17)
InChIKeyWZBPVMODNCSVSS-UHFFFAOYSA-N
XLogP2.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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]-2-chloropropanamide
CID 82860607
chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
CID 164652567
3-chloro-N-[(3-methoxyphenyl)carbamoyl]propanamide
CID 43146330
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
5-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 107622131
N-(4-bromo-3-methoxyphenyl)-2-ethoxyacetamide
CID 79421127
6-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 82867477
N-(4-bromo-3-methoxyphenyl)-3-(tert-butylamino)propanamide
CID 82867959
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239
2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
CID 82857878
N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 82860270
1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
CID 118830209

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide?
The IUPAC name of N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide (CID 82860469) is N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide.
What is the SMILES notation for N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide?
The canonical SMILES for N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide is COc1cc(NC(=O)NC(=O)CCCl)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide?
The InChIKey is WZBPVMODNCSVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-18-9-6-7(2-3-8(9)12)14-11(17)15-10(16)4-5-13/h2-3,6H,4-5H2,1H3,(H2,14,15,16,17).
What are the key properties of N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide?
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide has a molecular weight of 335.59 g/mol, XLogP of 2.73, 4 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]-3-chloropropanamide is sourced from PubChem (CID 82860469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).