(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C14H23N5O2+2 — CID 2539861

IUPAC(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C14H21N5O2/c1-11(13(20)17-14(21)15-2)18-7-9-19(10-8-18)12-5-3-4-6-16-12/h3-6,11H,7-10H2,1-2H3,(H2,15,17,20,21)/p+2/t11-/m0/s1
InChIKeyYLMPWKPRKKCUTL-NSHDSACASA-P
MW293.37 g/mol
LogP-1.95
Rot. Bonds3

About (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 2539861) has the molecular formula C14H23N5O2+2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID2539861
Molecular FormulaC14H23N5O2+2
Molecular Weight293.37 g/mol
Exact Mass293.18
IUPAC Name(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C14H21N5O2/c1-11(13(20)17-14(21)15-2)18-7-9-19(10-8-18)12-5-3-4-6-16-12/h3-6,11H,7-10H2,1-2H3,(H2,15,17,20,21)/p+2/t11-/m0/s1
InChIKeyYLMPWKPRKKCUTL-NSHDSACASA-P
XLogP-1.95
TPSA80.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539867
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9459411
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9406147
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 2449157
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 8619905

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 2539861) is (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is YLMPWKPRKKCUTL-NSHDSACASA-P. The full InChI is InChI=1S/C14H21N5O2/c1-11(13(20)17-14(21)15-2)18-7-9-19(10-8-18)12-5-3-4-6-16-12/h3-6,11H,7-10H2,1-2H3,(H2,15,17,20,21)/p+2/t11-/m0/s1.
What are the key properties of (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 293.37 g/mol, XLogP of -1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 2539861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).