1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium

C20H31N2O2Y+ — CID 162140347

IUPAC1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
SMILESCC[N+]1(C2(C(=O)Nc3c(C)cc(OC)cc3C)CC2)CCCCC1.[Y]
InChIInChI=1S/C20H30N2O2.Y/c1-5-22(11-7-6-8-12-22)20(9-10-20)19(23)21-18-15(2)13-17(24-4)14-16(18)3;/h13-14H,5-12H2,1-4H3;/p+1
InChIKeyRFMHSZUKHHPZCR-UHFFFAOYSA-O
MW420.39 g/mol
LogP3.80
Rot. Bonds5

About 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium

1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium (PubChem CID 162140347) has the molecular formula C20H31N2O2Y+ and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium.

Molecular Properties

Compound Name1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
PubChem CID162140347
Molecular FormulaC20H31N2O2Y+
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
SMILESCC[N+]1(C2(C(=O)Nc3c(C)cc(OC)cc3C)CC2)CCCCC1.[Y]
InChIInChI=1S/C20H30N2O2.Y/c1-5-22(11-7-6-8-12-22)20(9-10-20)19(23)21-18-15(2)13-17(24-4)14-16(18)3;/h13-14H,5-12H2,1-4H3;/p+1
InChIKeyRFMHSZUKHHPZCR-UHFFFAOYSA-O
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 159612889
1-(1-ethylazepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 160848987
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158491932
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 159733317
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium?
The IUPAC name of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium (CID 162140347) is 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium.
What is the SMILES notation for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium?
The canonical SMILES for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium is CC[N+]1(C2(C(=O)Nc3c(C)cc(OC)cc3C)CC2)CCCCC1.[Y].
What is the InChIKey of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium?
The InChIKey is RFMHSZUKHHPZCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O2.Y/c1-5-22(11-7-6-8-12-22)20(9-10-20)19(23)21-18-15(2)13-17(24-4)14-16(18)3;/h13-14H,5-12H2,1-4H3;/p+1.
What are the key properties of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium?
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium has a molecular weight of 420.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium is sourced from PubChem (CID 162140347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).