1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

C18H27N4O3+ — CID 8530704

IUPAC1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCc1cccc(NC(=O)CNC(=O)C[NH+]2CCC(C(N)=O)CC2)c1C
InChIInChI=1S/C18H26N4O3/c1-12-4-3-5-15(13(12)2)21-16(23)10-20-17(24)11-22-8-6-14(7-9-22)18(19)25/h3-5,14H,6-11H2,1-2H3,(H2,19,25)(H,20,24)(H,21,23)/p+1
InChIKeySPYIZTUHADLHNA-UHFFFAOYSA-O
MW347.44 g/mol
LogP-0.86
Rot. Bonds6

About 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8530704) has the molecular formula C18H27N4O3+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8530704
Molecular FormulaC18H27N4O3+
Molecular Weight347.44 g/mol
Exact Mass347.21
IUPAC Name1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCc1cccc(NC(=O)CNC(=O)C[NH+]2CCC(C(N)=O)CC2)c1C
InChIInChI=1S/C18H26N4O3/c1-12-4-3-5-15(13(12)2)21-16(23)10-20-17(24)11-22-8-6-14(7-9-22)18(19)25/h3-5,14H,6-11H2,1-2H3,(H2,19,25)(H,20,24)(H,21,23)/p+1
InChIKeySPYIZTUHADLHNA-UHFFFAOYSA-O
XLogP-0.86
TPSA105.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8929915
2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8899231
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531098
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531176

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8530704) is 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is Cc1cccc(NC(=O)CNC(=O)C[NH+]2CCC(C(N)=O)CC2)c1C.
What is the InChIKey of 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is SPYIZTUHADLHNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4O3/c1-12-4-3-5-15(13(12)2)21-16(23)10-20-17(24)11-22-8-6-14(7-9-22)18(19)25/h3-5,14H,6-11H2,1-2H3,(H2,19,25)(H,20,24)(H,21,23)/p+1.
What are the key properties of 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8530704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).