2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C23H30N3O4+ — CID 9223601

IUPAC2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H29N3O4/c1-29-20-9-8-18(16-21(20)30-2)10-11-24-22(27)17-25-12-14-26(15-13-25)23(28)19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,24,27)/p+1
InChIKeyBENHJMLLRUYQHL-UHFFFAOYSA-O
MW412.51 g/mol
LogP0.40
Rot. Bonds8

About 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 9223601) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID9223601
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H29N3O4/c1-29-20-9-8-18(16-21(20)30-2)10-11-24-22(27)17-25-12-14-26(15-13-25)23(28)19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,24,27)/p+1
InChIKeyBENHJMLLRUYQHL-UHFFFAOYSA-O
XLogP0.40
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 5064395
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 8597202
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 9223633
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(morpholine-4-carbonyl)anilino]acetamide
CID 10365210
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 2920925
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
4-(3,5-dichlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 38884997
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305809

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 9223601) is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is BENHJMLLRUYQHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O4/c1-29-20-9-8-18(16-21(20)30-2)10-11-24-22(27)17-25-12-14-26(15-13-25)23(28)19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,24,27)/p+1.
What are the key properties of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 412.51 g/mol, XLogP of 0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 9223601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).