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

C24H34BrN3O2 — CID 4072297

IUPACN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCCN(C)CCCN(C)Cc2ccccc2)cc1Br
InChIInChI=1S/C24H34BrN3O2/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)
InChIKeyRQAJEDKYVHJCLC-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.42
Rot. Bonds13

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

N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide (PubChem CID 4072297) has the molecular formula C24H34BrN3O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide
PubChem CID4072297
Molecular FormulaC24H34BrN3O2
Molecular Weight476.46 g/mol
Exact Mass475.18
IUPAC NameN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCCN(C)CCCN(C)Cc2ccccc2)cc1Br
InChIInChI=1S/C24H34BrN3O2/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)
InChIKeyRQAJEDKYVHJCLC-UHFFFAOYSA-N
XLogP4.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide (CID 4072297) is N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)NCCCN(C)CCCN(C)Cc2ccccc2)cc1Br.
What is the InChIKey of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide?
The InChIKey is RQAJEDKYVHJCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN3O2/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).
What are the key properties of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide?
N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-3-bromo-4-ethoxybenzamide has a molecular weight of 476.46 g/mol, XLogP of 4.42, 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 is sourced from PubChem (CID 4072297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).