N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide

C26H30N3O2+ — CID 9111340

IUPACN-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CCN(C(=O)Cc3cccc4ccccc34)CC2)c1C
InChIInChI=1S/C26H29N3O2/c1-19-7-5-12-24(20(19)2)27-25(30)18-28-13-15-29(16-14-28)26(31)17-22-10-6-9-21-8-3-4-11-23(21)22/h3-12H,13-18H2,1-2H3,(H,27,30)/p+1
InChIKeyXMVCQPAVAJSECI-UHFFFAOYSA-O
MW416.55 g/mol
LogP2.36
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9111340) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9111340
Molecular FormulaC26H30N3O2+
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CCN(C(=O)Cc3cccc4ccccc34)CC2)c1C
InChIInChI=1S/C26H29N3O2/c1-19-7-5-12-24(20(19)2)27-25(30)18-28-13-15-29(16-14-28)26(31)17-22-10-6-9-21-8-3-4-11-23(21)22/h3-12H,13-18H2,1-2H3,(H,27,30)/p+1
InChIKeyXMVCQPAVAJSECI-UHFFFAOYSA-O
XLogP2.36
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dimethylphenyl)-2-naphthalen-1-ylacetamide
CID 1228165
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9215195
N-(2,3-dimethylphenyl)-2-(4-quinolin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 9338791
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide
CID 9215160
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9370381
2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8679883
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694513

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide (CID 9111340) is N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide is Cc1cccc(NC(=O)C[NH+]2CCN(C(=O)Cc3cccc4ccccc34)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is XMVCQPAVAJSECI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O2/c1-19-7-5-12-24(20(19)2)27-25(30)18-28-13-15-29(16-14-28)26(31)17-22-10-6-9-21-8-3-4-11-23(21)22/h3-12H,13-18H2,1-2H3,(H,27,30)/p+1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9111340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).