1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

C19H29N4O3+ — CID 9034713

IUPAC1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C19H28N4O3/c1-12-5-4-6-13(2)17(12)22-16(24)11-21-19(26)14(3)23-9-7-15(8-10-23)18(20)25/h4-6,14-15H,7-11H2,1-3H3,(H2,20,25)(H,21,26)(H,22,24)/p+1/t14-/m1/s1
InChIKeyYAFNSCRXNYJDOB-CQSZACIVSA-O
MW361.47 g/mol
LogP-0.47
Rot. Bonds6

About 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 9034713) has the molecular formula C19H29N4O3+ and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID9034713
Molecular FormulaC19H29N4O3+
Molecular Weight361.47 g/mol
Exact Mass361.22
IUPAC Name1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C19H28N4O3/c1-12-5-4-6-13(2)17(12)22-16(24)11-21-19(26)14(3)23-9-7-15(8-10-23)18(20)25/h4-6,14-15H,7-11H2,1-3H3,(H2,20,25)(H,21,26)(H,22,24)/p+1/t14-/m1/s1
InChIKeyYAFNSCRXNYJDOB-CQSZACIVSA-O
XLogP-0.47
TPSA105.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9034770
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-piperidin-1-ium-1-ylpropanamide
CID 9032781
(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032997
1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442937
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 800463
1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443666
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
(2R)-2-(azepan-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032994
(2S)-N-(2,6-dimethylphenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275992
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943813
1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530704

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (CID 9034713) is 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is YAFNSCRXNYJDOB-CQSZACIVSA-O. The full InChI is InChI=1S/C19H28N4O3/c1-12-5-4-6-13(2)17(12)22-16(24)11-21-19(26)14(3)23-9-7-15(8-10-23)18(20)25/h4-6,14-15H,7-11H2,1-3H3,(H2,20,25)(H,21,26)(H,22,24)/p+1/t14-/m1/s1.
What are the key properties of 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 361.47 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9034713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).