methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate

C22H33N2O3+ — CID 157440074

IUPACmethyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
SMILESCC[N+]1(C2(C(=O)Nc3c(C)cc(C)cc3C(=O)OC)CC2)CCCCCC1
InChIInChI=1S/C22H32N2O3/c1-5-24(12-8-6-7-9-13-24)22(10-11-22)21(26)23-19-17(3)14-16(2)15-18(19)20(25)27-4/h14-15H,5-13H2,1-4H3/p+1
InChIKeyNCNZHFHBPPVKIZ-UHFFFAOYSA-O
MW373.52 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate

methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate (PubChem CID 157440074) has the molecular formula C22H33N2O3+ and a molecular weight of 373.52 g/mol. Its IUPAC name is methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
PubChem CID157440074
Molecular FormulaC22H33N2O3+
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Namemethyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
SMILESCC[N+]1(C2(C(=O)Nc3c(C)cc(C)cc3C(=O)OC)CC2)CCCCCC1
InChIInChI=1S/C22H32N2O3/c1-5-24(12-8-6-7-9-13-24)22(10-11-22)21(26)23-19-17(3)14-16(2)15-18(19)20(25)27-4/h14-15H,5-13H2,1-4H3/p+1
InChIKeyNCNZHFHBPPVKIZ-UHFFFAOYSA-O
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate?
The IUPAC name of methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate (CID 157440074) is methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate is CC[N+]1(C2(C(=O)Nc3c(C)cc(C)cc3C(=O)OC)CC2)CCCCCC1.
What is the InChIKey of methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate?
The InChIKey is NCNZHFHBPPVKIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N2O3/c1-5-24(12-8-6-7-9-13-24)22(10-11-22)21(26)23-19-17(3)14-16(2)15-18(19)20(25)27-4/h14-15H,5-13H2,1-4H3/p+1.
What are the key properties of methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate?
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate has a molecular weight of 373.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 157440074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).