benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide

C18H21IN2O3 — CID 22402646

IUPACbenzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
SMILESCCC(NC(=O)c1ccc[n+](C)c1)C(=O)OCc1ccccc1.[I-]
InChIInChI=1S/C18H20N2O3.HI/c1-3-16(18(22)23-13-14-8-5-4-6-9-14)19-17(21)15-10-7-11-20(2)12-15;/h4-12,16H,3,13H2,1-2H3;1H
InChIKeyLLPATVNKDVVCOK-UHFFFAOYSA-N
MW440.28 g/mol
LogP-1.23
Rot. Bonds6

About benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide

benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide (PubChem CID 22402646) has the molecular formula C18H21IN2O3 and a molecular weight of 440.28 g/mol. Its IUPAC name is benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide.

Molecular Properties

Compound Namebenzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
PubChem CID22402646
Molecular FormulaC18H21IN2O3
Molecular Weight440.28 g/mol
Exact Mass440.06
IUPAC Namebenzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
SMILESCCC(NC(=O)c1ccc[n+](C)c1)C(=O)OCc1ccccc1.[I-]
InChIInChI=1S/C18H20N2O3.HI/c1-3-16(18(22)23-13-14-8-5-4-6-9-14)19-17(21)15-10-7-11-20(2)12-15;/h4-12,16H,3,13H2,1-2H3;1H
InChIKeyLLPATVNKDVVCOK-UHFFFAOYSA-N
XLogP-1.23
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
CID 22402671
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate
CID 58679918
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl 3-benzamido-4-oxopentanoate
CID 19261358
(2-benzamido-3-oxo-3-phenylmethoxypropoxy)-oxo-phenylmethoxyphosphanium
CID 59408791
benzyl (2S)-4-amino-2-[(4-methoxybenzoyl)amino]-4-oxobutanoate
CID 132580689

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The IUPAC name of benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide (CID 22402646) is benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide.
What is the SMILES notation for benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The canonical SMILES for benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide is CCC(NC(=O)c1ccc[n+](C)c1)C(=O)OCc1ccccc1.[I-].
What is the InChIKey of benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The InChIKey is LLPATVNKDVVCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.HI/c1-3-16(18(22)23-13-14-8-5-4-6-9-14)19-17(21)15-10-7-11-20(2)12-15;/h4-12,16H,3,13H2,1-2H3;1H.
What are the key properties of benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide has a molecular weight of 440.28 g/mol, XLogP of -1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide is sourced from PubChem (CID 22402646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).