ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate

C22H35N2O3+ — CID 157472400

IUPACethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C(CC)[N+]1(CC)CCCCC1
InChIInChI=1S/C22H34N2O3/c1-6-19(24(7-2)12-10-9-11-13-24)21(25)23-20-17(5)14-16(4)15-18(20)22(26)27-8-3/h14-15,19H,6-13H2,1-5H3/p+1
InChIKeyRKCMHGFBYUMFLD-UHFFFAOYSA-O
MW375.53 g/mol
LogP4.22
Rot. Bonds7

About ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate

ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate (PubChem CID 157472400) has the molecular formula C22H35N2O3+ and a molecular weight of 375.53 g/mol. Its IUPAC name is ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
PubChem CID157472400
Molecular FormulaC22H35N2O3+
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC Nameethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C(CC)[N+]1(CC)CCCCC1
InChIInChI=1S/C22H34N2O3/c1-6-19(24(7-2)12-10-9-11-13-24)21(25)23-20-17(5)14-16(4)15-18(20)22(26)27-8-3/h14-15,19H,6-13H2,1-5H3/p+1
InChIKeyRKCMHGFBYUMFLD-UHFFFAOYSA-O
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.22
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

methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 161469239
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 158460729
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate?
The IUPAC name of ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate (CID 157472400) is ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate.
What is the SMILES notation for ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate?
The canonical SMILES for ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate is CCOC(=O)c1cc(C)cc(C)c1NC(=O)C(CC)[N+]1(CC)CCCCC1.
What is the InChIKey of ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate?
The InChIKey is RKCMHGFBYUMFLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N2O3/c1-6-19(24(7-2)12-10-9-11-13-24)21(25)23-20-17(5)14-16(4)15-18(20)22(26)27-8-3/h14-15,19H,6-13H2,1-5H3/p+1.
What are the key properties of ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate?
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate has a molecular weight of 375.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate is sourced from PubChem (CID 157472400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).