3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide

C21H27BrN2O2 — CID 60566057

IUPAC3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCCCN(C)c2ccccc2)cc1Br
InChIInChI=1S/C21H27BrN2O2/c1-24(18-8-4-3-5-9-18)15-7-6-14-23-21(25)13-11-17-10-12-20(26-2)19(22)16-17/h3-5,8-10,12,16H,6-7,11,13-15H2,1-2H3,(H,23,25)
InChIKeyICMASWYPJIBPSW-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.42
Rot. Bonds10

About 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide

3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide (PubChem CID 60566057) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide
PubChem CID60566057
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCCCN(C)c2ccccc2)cc1Br
InChIInChI=1S/C21H27BrN2O2/c1-24(18-8-4-3-5-9-18)15-7-6-14-23-21(25)13-11-17-10-12-20(26-2)19(22)16-17/h3-5,8-10,12,16H,6-7,11,13-15H2,1-2H3,(H,23,25)
InChIKeyICMASWYPJIBPSW-UHFFFAOYSA-N
XLogP4.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide
CID 60566428
3-(3,4-dichlorophenyl)-N-[3-(N-methylanilino)propyl]propanamide
CID 100597497
3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861986
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
2-(2-methoxyphenyl)-N-[3-(N-methylanilino)propyl]acetamide
CID 31103541
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
3-(2-bromophenyl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 55822824
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
3-(3-bromo-4-methoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]propanamide
CID 46578257

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide (CID 60566057) is 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide is COc1ccc(CCC(=O)NCCCCN(C)c2ccccc2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide?
The InChIKey is ICMASWYPJIBPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-24(18-8-4-3-5-9-18)15-7-6-14-23-21(25)13-11-17-10-12-20(26-2)19(22)16-17/h3-5,8-10,12,16H,6-7,11,13-15H2,1-2H3,(H,23,25).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide?
3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide has a molecular weight of 419.36 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide is sourced from PubChem (CID 60566057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).