methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate

C18H27N2O4+ — CID 158369787

IUPACmethyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
SMILESCC[N+]1(CC(=O)Nc2c(C)cc(OC)cc2C(=O)OC)CCCC1
InChIInChI=1S/C18H26N2O4/c1-5-20(8-6-7-9-20)12-16(21)19-17-13(2)10-14(23-3)11-15(17)18(22)24-4/h10-11H,5-9,12H2,1-4H3/p+1
InChIKeyIPDZPEFPOQNCQO-UHFFFAOYSA-O
MW335.42 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate

methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate (PubChem CID 158369787) has the molecular formula C18H27N2O4+ and a molecular weight of 335.42 g/mol. Its IUPAC name is methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
PubChem CID158369787
Molecular FormulaC18H27N2O4+
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Namemethyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
SMILESCC[N+]1(CC(=O)Nc2c(C)cc(OC)cc2C(=O)OC)CCCC1
InChIInChI=1S/C18H26N2O4/c1-5-20(8-6-7-9-20)12-16(21)19-17-13(2)10-14(23-3)11-15(17)18(22)24-4/h10-11H,5-9,12H2,1-4H3/p+1
InChIKeyIPDZPEFPOQNCQO-UHFFFAOYSA-O
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate with MolForge

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Related Compounds

2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
CID 160989261
methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate
CID 155692839
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
CID 155692859
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate?
The IUPAC name of methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate (CID 158369787) is methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate is CC[N+]1(CC(=O)Nc2c(C)cc(OC)cc2C(=O)OC)CCCC1.
What is the InChIKey of methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate?
The InChIKey is IPDZPEFPOQNCQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O4/c1-5-20(8-6-7-9-20)12-16(21)19-17-13(2)10-14(23-3)11-15(17)18(22)24-4/h10-11H,5-9,12H2,1-4H3/p+1.
What are the key properties of methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate?
methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate has a molecular weight of 335.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate is sourced from PubChem (CID 158369787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).