methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate

C19H29N2O3+ — CID 158612778

IUPACmethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
SMILESCC[N+]1(C(C)C(=O)Nc2c(C)cccc2C(=O)OC)CCCCC1
InChIInChI=1S/C19H28N2O3/c1-5-21(12-7-6-8-13-21)15(3)18(22)20-17-14(2)10-9-11-16(17)19(23)24-4/h9-11,15H,5-8,12-13H2,1-4H3/p+1
InChIKeyMECFZFAMHORNCC-UHFFFAOYSA-O
MW333.45 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate

methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate (PubChem CID 158612778) has the molecular formula C19H29N2O3+ and a molecular weight of 333.45 g/mol. Its IUPAC name is methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
PubChem CID158612778
Molecular FormulaC19H29N2O3+
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Namemethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
SMILESCC[N+]1(C(C)C(=O)Nc2c(C)cccc2C(=O)OC)CCCCC1
InChIInChI=1S/C19H28N2O3/c1-5-21(12-7-6-8-13-21)15(3)18(22)20-17-14(2)10-9-11-16(17)19(23)24-4/h9-11,15H,5-8,12-13H2,1-4H3/p+1
InChIKeyMECFZFAMHORNCC-UHFFFAOYSA-O
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide
CID 160537356
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535
N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide
CID 159712870
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593
methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692835
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155100164
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate?
The IUPAC name of methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate (CID 158612778) is methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate is CC[N+]1(C(C)C(=O)Nc2c(C)cccc2C(=O)OC)CCCCC1.
What is the InChIKey of methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate?
The InChIKey is MECFZFAMHORNCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O3/c1-5-21(12-7-6-8-13-21)15(3)18(22)20-17-14(2)10-9-11-16(17)19(23)24-4/h9-11,15H,5-8,12-13H2,1-4H3/p+1.
What are the key properties of methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate?
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate has a molecular weight of 333.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate is sourced from PubChem (CID 158612778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).