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

C23H30BrN3O3 — CID 33133847

IUPAC3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30BrN3O3/c1-3-30-22-20(24)16-18(17-21(22)29-2)23(28)25-10-7-11-26-12-14-27(15-13-26)19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,25,28)
InChIKeyVKKMWLFRDUNLIW-UHFFFAOYSA-N
MW476.42 g/mol
LogP3.80
Rot. Bonds9

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

3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 33133847) has the molecular formula C23H30BrN3O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID33133847
Molecular FormulaC23H30BrN3O3
Molecular Weight476.42 g/mol
Exact Mass475.15
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30BrN3O3/c1-3-30-22-20(24)16-18(17-21(22)29-2)23(28)25-10-7-11-26-12-14-27(15-13-26)19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,25,28)
InChIKeyVKKMWLFRDUNLIW-UHFFFAOYSA-N
XLogP3.80
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.80
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

3,4,5-triethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224516
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
3,4,5-triethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 42266222
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
CID 55620797
3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide
CID 78796502
3-bromo-4-ethoxy-5-methoxy-N-(2-phenoxyethyl)benzamide
CID 26903200
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 42224164
3-chloro-4-ethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-5-methoxybenzamide
CID 55662367
3-bromo-4-ethoxy-N-[3-(2-fluorophenoxy)propyl]-5-methoxybenzamide
CID 39482983
4-(methoxymethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448613
4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638800
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (CID 33133847) is 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is CCOc1c(Br)cc(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is VKKMWLFRDUNLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O3/c1-3-30-22-20(24)16-18(17-21(22)29-2)23(28)25-10-7-11-26-12-14-27(15-13-26)19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,25,28).
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 476.42 g/mol, XLogP of 3.80, 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-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 33133847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).