3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide

C19H20BrClN2O3 — CID 38955785

IUPAC3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide
SMILESCOc1ccc(CCC(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)cc1Br
InChIInChI=1S/C19H20BrClN2O3/c1-23(2)19(25)13-6-7-15(21)16(11-13)22-18(24)9-5-12-4-8-17(26-3)14(20)10-12/h4,6-8,10-11H,5,9H2,1-3H3,(H,22,24)
InChIKeyHNTYYJQCHMUXFG-UHFFFAOYSA-N
MW439.74 g/mol
LogP4.38
Rot. Bonds6

About 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide

3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide (PubChem CID 38955785) has the molecular formula C19H20BrClN2O3 and a molecular weight of 439.74 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide
PubChem CID38955785
Molecular FormulaC19H20BrClN2O3
Molecular Weight439.74 g/mol
Exact Mass438.03
IUPAC Name3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide
SMILESCOc1ccc(CCC(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)cc1Br
InChIInChI=1S/C19H20BrClN2O3/c1-23(2)19(25)13-6-7-15(21)16(11-13)22-18(24)9-5-12-4-8-17(26-3)14(20)10-12/h4,6-8,10-11H,5,9H2,1-3H3,(H,22,24)
InChIKeyHNTYYJQCHMUXFG-UHFFFAOYSA-N
XLogP4.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-chloro-5-(dimethylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60940816
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
3-(3-bromo-4-methoxyphenyl)-N-(5-chloro-2-pyridinyl)propanamide
CID 43054897
4-chloro-N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43697266
4-methoxy-N,N-dimethyl-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzamide
CID 55893839
4-methoxy-N,N-dimethyl-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzamide
CID 55893966
4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid
CID 141007935
N-(4-bromo-3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28580588
N-(4-acetamido-3-methylphenyl)-3-(3-bromo-4-methoxyphenyl)propanamide
CID 38016381
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 55670093
4-chloro-3-[[2-(2-chlorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 38957066

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide (CID 38955785) is 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide is COc1ccc(CCC(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)cc1Br.
What is the InChIKey of 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide?
The InChIKey is HNTYYJQCHMUXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3/c1-23(2)19(25)13-6-7-15(21)16(11-13)22-18(24)9-5-12-4-8-17(26-3)14(20)10-12/h4,6-8,10-11H,5,9H2,1-3H3,(H,22,24).
What are the key properties of 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide?
3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide has a molecular weight of 439.74 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 38955785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).