3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide

C24H32BrN3O3 — CID 55620797

IUPAC3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)NCCCN2CCN(C)CC2c2ccccc2)cc1OC
InChIInChI=1S/C24H32BrN3O3/c1-4-31-23-20(25)15-19(16-22(23)30-3)24(29)26-11-8-12-28-14-13-27(2)17-21(28)18-9-6-5-7-10-18/h5-7,9-10,15-16,21H,4,8,11-14,17H2,1-3H3,(H,26,29)
InChIKeyJOMWTPQUJQQLLK-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.96
Rot. Bonds9

About 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide

3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 55620797) has the molecular formula C24H32BrN3O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID55620797
Molecular FormulaC24H32BrN3O3
Molecular Weight490.44 g/mol
Exact Mass489.16
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)NCCCN2CCN(C)CC2c2ccccc2)cc1OC
InChIInChI=1S/C24H32BrN3O3/c1-4-31-23-20(25)15-19(16-22(23)30-3)24(29)26-11-8-12-28-14-13-27(2)17-21(28)18-9-6-5-7-10-18/h5-7,9-10,15-16,21H,4,8,11-14,17H2,1-3H3,(H,26,29)
InChIKeyJOMWTPQUJQQLLK-UHFFFAOYSA-N
XLogP3.96
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33133847
3-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-4-(pyridin-4-ylmethoxy)benzamide
CID 55620577
3-bromo-4-ethoxy-5-methoxy-N-(2-phenoxyethyl)benzamide
CID 26903200
2-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 55620653
methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate
CID 55620651
3-bromo-4-ethoxy-N-[3-(2-fluorophenoxy)propyl]-5-methoxybenzamide
CID 39482983
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide
CID 78796502
3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 55727960
3-bromo-4-ethoxy-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26181168
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 166205908
3-bromo-4-ethoxy-5-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499914

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide (CID 55620797) is 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide is CCOc1c(Br)cc(C(=O)NCCCN2CCN(C)CC2c2ccccc2)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is JOMWTPQUJQQLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O3/c1-4-31-23-20(25)15-19(16-22(23)30-3)24(29)26-11-8-12-28-14-13-27(2)17-21(28)18-9-6-5-7-10-18/h5-7,9-10,15-16,21H,4,8,11-14,17H2,1-3H3,(H,26,29).
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide?
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 490.44 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 55620797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).