1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

C17H26N3O2+ — CID 9443498

IUPAC1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C17H25N3O2/c1-11-4-5-12(2)15(10-11)19-17(22)13(3)20-8-6-14(7-9-20)16(18)21/h4-5,10,13-14H,6-9H2,1-3H3,(H2,18,21)(H,19,22)/p+1/t13-/m0/s1
InChIKeyBDDKINBNJPVKNN-ZDUSSCGKSA-O
MW304.41 g/mol
LogP0.41
Rot. Bonds4

About 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 9443498) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID9443498
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C17H25N3O2/c1-11-4-5-12(2)15(10-11)19-17(22)13(3)20-8-6-14(7-9-20)16(18)21/h4-5,10,13-14H,6-9H2,1-3H3,(H2,18,21)(H,19,22)/p+1/t13-/m0/s1
InChIKeyBDDKINBNJPVKNN-ZDUSSCGKSA-O
XLogP0.41
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442937
1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443708
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(3S)-1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
CID 9116499
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248280
(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444070
1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443644
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9249893
(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843
(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431677

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (CID 9443498) is 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is Cc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCC(C(N)=O)CC2)c1.
What is the InChIKey of 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is BDDKINBNJPVKNN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-11-4-5-12(2)15(10-11)19-17(22)13(3)20-8-6-14(7-9-20)16(18)21/h4-5,10,13-14H,6-9H2,1-3H3,(H2,18,21)(H,19,22)/p+1/t13-/m0/s1.
What are the key properties of 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 304.41 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9443498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).