1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide

C20H31N2O+ — CID 159612889

IUPAC1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
SMILESCC[N+]1(C2(C(=O)Nc3c(C)cc(C)cc3C)CC2)CCCCC1
InChIInChI=1S/C20H30N2O/c1-5-22(11-7-6-8-12-22)20(9-10-20)19(23)21-18-16(3)13-15(2)14-17(18)4/h13-14H,5-12H2,1-4H3/p+1
InChIKeyZKHNHMHDURCKHG-UHFFFAOYSA-O
MW315.48 g/mol
LogP4.10
Rot. Bonds4

About 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide

1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide (PubChem CID 159612889) has the molecular formula C20H31N2O+ and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
PubChem CID159612889
Molecular FormulaC20H31N2O+
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC Name1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
SMILESCC[N+]1(C2(C(=O)Nc3c(C)cc(C)cc3C)CC2)CCCCC1
InChIInChI=1S/C20H30N2O/c1-5-22(11-7-6-8-12-22)20(9-10-20)19(23)21-18-16(3)13-15(2)14-17(18)4/h13-14H,5-12H2,1-4H3/p+1
InChIKeyZKHNHMHDURCKHG-UHFFFAOYSA-O
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylazepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 160848987
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 159733317
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158491932
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 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide (CID 159612889) is 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide is CC[N+]1(C2(C(=O)Nc3c(C)cc(C)cc3C)CC2)CCCCC1.
What is the InChIKey of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide?
The InChIKey is ZKHNHMHDURCKHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O/c1-5-22(11-7-6-8-12-22)20(9-10-20)19(23)21-18-16(3)13-15(2)14-17(18)4/h13-14H,5-12H2,1-4H3/p+1.
What are the key properties of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide?
1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide has a molecular weight of 315.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159612889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).