2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide

C23H30N3O3+ — CID 9226005

IUPAC2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc2cc(/C=C/C(=O)N3CC[NH+](CC(=O)NC(C)C)CC3)ccc2c1
InChIInChI=1S/C23H29N3O3/c1-17(2)24-22(27)16-25-10-12-26(13-11-25)23(28)9-5-18-4-6-20-15-21(29-3)8-7-19(20)14-18/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,24,27)/p+1/b9-5+
InChIKeyAHXUYROJZOURIU-WEVVVXLNSA-O
MW396.51 g/mol
LogP1.11
Rot. Bonds6

About 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide

2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide (PubChem CID 9226005) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
PubChem CID9226005
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc2cc(/C=C/C(=O)N3CC[NH+](CC(=O)NC(C)C)CC3)ccc2c1
InChIInChI=1S/C23H29N3O3/c1-17(2)24-22(27)16-25-10-12-26(13-11-25)23(28)9-5-18-4-6-20-15-21(29-3)8-7-19(20)14-18/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,24,27)/p+1/b9-5+
InChIKeyAHXUYROJZOURIU-WEVVVXLNSA-O
XLogP1.11
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
N-(2-methoxyethyl)-2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 8541640
2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 8945171
2-[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-ium-1-yl]-N-propan-2-ylacetamide
CID 7436227
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020805
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 9087764
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 2168516

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide (CID 9226005) is 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide is COc1ccc2cc(/C=C/C(=O)N3CC[NH+](CC(=O)NC(C)C)CC3)ccc2c1.
What is the InChIKey of 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
The InChIKey is AHXUYROJZOURIU-WEVVVXLNSA-O. The full InChI is InChI=1S/C23H29N3O3/c1-17(2)24-22(27)16-25-10-12-26(13-11-25)23(28)9-5-18-4-6-20-15-21(29-3)8-7-19(20)14-18/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,24,27)/p+1/b9-5+.
What are the key properties of 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide has a molecular weight of 396.51 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 9226005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).