[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium

C19H27N2O5+ — CID 2368083

IUPAC[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
SMILESCOC(=O)c1cc(NC(=O)C[NH2+]C2CCCCCC2)cc(C(=O)OC)c1
InChIInChI=1S/C19H26N2O5/c1-25-18(23)13-9-14(19(24)26-2)11-16(10-13)21-17(22)12-20-15-7-5-3-4-6-8-15/h9-11,15,20H,3-8,12H2,1-2H3,(H,21,22)/p+1
InChIKeyYATJVBYBVKIPKW-UHFFFAOYSA-O
MW363.43 g/mol
LogP1.48
Rot. Bonds6

About [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium

[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium (PubChem CID 2368083) has the molecular formula C19H27N2O5+ and a molecular weight of 363.43 g/mol. Its IUPAC name is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium.

Molecular Properties

Compound Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
PubChem CID2368083
Molecular FormulaC19H27N2O5+
Molecular Weight363.43 g/mol
Exact Mass363.19
IUPAC Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
SMILESCOC(=O)c1cc(NC(=O)C[NH2+]C2CCCCCC2)cc(C(=O)OC)c1
InChIInChI=1S/C19H26N2O5/c1-25-18(23)13-9-14(19(24)26-2)11-16(10-13)21-17(22)12-20-15-7-5-3-4-6-8-15/h9-11,15,20H,3-8,12H2,1-2H3,(H,21,22)/p+1
InChIKeyYATJVBYBVKIPKW-UHFFFAOYSA-O
XLogP1.48
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2404923
dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8583512
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 119673692
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673691
dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673725
trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 991046
dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 18292355
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium?
The IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium (CID 2368083) is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium.
What is the SMILES notation for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium?
The canonical SMILES for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium is COC(=O)c1cc(NC(=O)C[NH2+]C2CCCCCC2)cc(C(=O)OC)c1.
What is the InChIKey of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium?
The InChIKey is YATJVBYBVKIPKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O5/c1-25-18(23)13-9-14(19(24)26-2)11-16(10-13)21-17(22)12-20-15-7-5-3-4-6-8-15/h9-11,15,20H,3-8,12H2,1-2H3,(H,21,22)/p+1.
What are the key properties of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium?
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium has a molecular weight of 363.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium is sourced from PubChem (CID 2368083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).