4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide

C13H18BrNO3 — CID 78987861

IUPAC4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
SMILESCOCCCN(C)C(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H18BrNO3/c1-15(7-4-8-17-2)13(16)11-6-5-10(14)9-12(11)18-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyDLCKBKRNDMLDOV-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.57
Rot. Bonds6

About 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide

4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide (PubChem CID 78987861) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
PubChem CID78987861
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
SMILESCOCCCN(C)C(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H18BrNO3/c1-15(7-4-8-17-2)13(16)11-6-5-10(14)9-12(11)18-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyDLCKBKRNDMLDOV-UHFFFAOYSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-butyl-2-methoxy-N-methylbenzamide
CID 78987650
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925
4-bromo-N-(2-chloroethyl)-2-methoxy-N-methylbenzamide
CID 115370131
4-bromo-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzamide
CID 113296075
4-bromo-2-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)benzamide
CID 78987855
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 78988590
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxy-N-methylbenzamide
CID 112793987
2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide
CID 80992265
4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
CID 107029984
4-bromo-N-[(3-chlorocyclobutyl)methyl]-2-methoxy-N-methylbenzamide
CID 113296210
4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide
CID 113296216
4-bromo-N-[3-(dimethylamino)propyl]-2-hydroxy-N-methylbenzamide
CID 55228118

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide?
The IUPAC name of 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide (CID 78987861) is 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide.
What is the SMILES notation for 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide?
The canonical SMILES for 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide is COCCCN(C)C(=O)c1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide?
The InChIKey is DLCKBKRNDMLDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-15(7-4-8-17-2)13(16)11-6-5-10(14)9-12(11)18-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide?
4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide is sourced from PubChem (CID 78987861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).