[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate

C25H27N2O3+ — CID 59745063

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O3/c1-27-17-7-12-23(19-27)25(29)30-26-24(28)18-22-15-13-21(14-16-22)11-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,12-17,19H,5-6,10-11,18H2,1H3/p+1
InChIKeyCISBLGSFVXKNPF-UHFFFAOYSA-O
MW403.50 g/mol
LogP3.51
Rot. Bonds8

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 59745063) has the molecular formula C25H27N2O3+ and a molecular weight of 403.50 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
PubChem CID59745063
Molecular FormulaC25H27N2O3+
Molecular Weight403.50 g/mol
Exact Mass403.20
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O3/c1-27-17-7-12-23(19-27)25(29)30-26-24(28)18-22-15-13-21(14-16-22)11-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,12-17,19H,5-6,10-11,18H2,1H3/p+1
InChIKeyCISBLGSFVXKNPF-UHFFFAOYSA-O
XLogP3.51
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
CID 59745033
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11671438
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid
CID 118235193
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
CID 118235237
methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate
CID 159733455

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate (CID 59745063) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate is C[n+]1cccc(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)c1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is CISBLGSFVXKNPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O3/c1-27-17-7-12-23(19-27)25(29)30-26-24(28)18-22-15-13-21(14-16-22)11-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,12-17,19H,5-6,10-11,18H2,1H3/p+1.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 59745063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).