1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide

C16H24N3O4+ — CID 6945137

IUPAC1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C16H23N3O4/c1-22-12-3-4-14(23-2)13(9-12)18-15(20)10-19-7-5-11(6-8-19)16(17)21/h3-4,9,11H,5-8,10H2,1-2H3,(H2,17,21)(H,18,20)/p+1
InChIKeyPOOGWUNWZKKKAP-UHFFFAOYSA-O
MW322.39 g/mol
LogP-0.58
Rot. Bonds6

About 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 6945137) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID6945137
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Name1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C16H23N3O4/c1-22-12-3-4-14(23-2)13(9-12)18-15(20)10-19-7-5-11(6-8-19)16(17)21/h3-4,9,11H,5-8,10H2,1-2H3,(H2,17,21)(H,18,20)/p+1
InChIKeyPOOGWUNWZKKKAP-UHFFFAOYSA-O
XLogP-0.58
TPSA95.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327
N-(2-methoxy-5-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8543828
1-N-(2,5-dimethoxyphenyl)piperidine-1,4-dicarboxamide
CID 3830798
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930995
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445
N-cyclopropyl-N'-(2,5-dimethoxyphenyl)propanediamide
CID 108941097
1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8531166
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531176
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9131173

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 6945137) is 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is COc1ccc(OC)c(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is POOGWUNWZKKKAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-22-12-3-4-14(23-2)13(9-12)18-15(20)10-19-7-5-11(6-8-19)16(17)21/h3-4,9,11H,5-8,10H2,1-2H3,(H2,17,21)(H,18,20)/p+1.
What are the key properties of 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 322.39 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6945137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).