N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride

C24H36BrCl2N3O2 — CID 164946819

IUPACN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride
SMILESCCOc1ccc(C(=O)NCCCN(C)CCCN(C)Cc2ccccc2)cc1Br.Cl.Cl
InChIInChI=1S/C24H34BrN3O2.2ClH/c1-4-30-23-13-12-21(18-22(23)25)24(29)26-14-8-15-27(2)16-9-17-28(3)19-20-10-6-5-7-11-20;;/h5-7,10-13,18H,4,8-9,14-17,19H2,1-3H3,(H,26,29);2*1H
InChIKeyRWBCSXKVHDXRED-UHFFFAOYSA-N
MW549.38 g/mol
LogP5.27
Rot. Bonds13

About N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride

N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride (PubChem CID 164946819) has the molecular formula C24H36BrCl2N3O2 and a molecular weight of 549.38 g/mol. Its IUPAC name is N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride
PubChem CID164946819
Molecular FormulaC24H36BrCl2N3O2
Molecular Weight549.38 g/mol
Exact Mass547.14
IUPAC NameN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride
SMILESCCOc1ccc(C(=O)NCCCN(C)CCCN(C)Cc2ccccc2)cc1Br.Cl.Cl
InChIInChI=1S/C24H34BrN3O2.2ClH/c1-4-30-23-13-12-21(18-22(23)25)24(29)26-14-8-15-27(2)16-9-17-28(3)19-20-10-6-5-7-11-20;;/h5-7,10-13,18H,4,8-9,14-17,19H2,1-3H3,(H,26,29);2*1H
InChIKeyRWBCSXKVHDXRED-UHFFFAOYSA-N
XLogP5.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
3-bromo-N-butyl-4-ethoxybenzamide
CID 17142993
3-bromo-N-[6-[[3-bromo-4-(2-phenylethoxy)benzoyl]amino]hexyl]-4-(2-phenylethoxy)benzamide
CID 17073272
3-amino-N-[3-[benzyl(methyl)amino]propyl]benzamide;dihydrochloride
CID 119835670
4-N-[3-[benzyl(methyl)amino]propyl]benzene-1,4-dicarboxamide
CID 41306684
3-ethoxy-4-methoxy-N-[3-(N-methylanilino)propyl]benzamide
CID 37315779
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011
3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17197037
N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911773
4-ethoxy-N-[3-[3-[(4-ethoxybenzoyl)amino]propyl-methylamino]propyl]benzamide
CID 17296274
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
4-(2-aminoethyl)-N-[3-[benzyl(methyl)amino]propyl]benzamide
CID 113236698

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride?
The IUPAC name of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride (CID 164946819) is N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride.
What is the SMILES notation for N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride?
The canonical SMILES for N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride is CCOc1ccc(C(=O)NCCCN(C)CCCN(C)Cc2ccccc2)cc1Br.Cl.Cl.
What is the InChIKey of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride?
The InChIKey is RWBCSXKVHDXRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN3O2.2ClH/c1-4-30-23-13-12-21(18-22(23)25)24(29)26-14-8-15-27(2)16-9-17-28(3)19-20-10-6-5-7-11-20;;/h5-7,10-13,18H,4,8-9,14-17,19H2,1-3H3,(H,26,29);2*1H.
What are the key properties of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride?
N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride has a molecular weight of 549.38 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide;dihydrochloride is sourced from PubChem (CID 164946819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).