methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate

C19H26N2O4 — CID 113176252

IUPACmethyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)NC2CCCCCC2)C(C)=O)c1
InChIInChI=1S/C19H26N2O4/c1-14(22)21(17-11-7-8-15(12-17)19(24)25-2)13-18(23)20-16-9-5-3-4-6-10-16/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3,(H,20,23)
InChIKeyRZOSUHQVGJCWHQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.67
Rot. Bonds5

About methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate

methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate (PubChem CID 113176252) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
PubChem CID113176252
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)NC2CCCCCC2)C(C)=O)c1
InChIInChI=1S/C19H26N2O4/c1-14(22)21(17-11-7-8-15(12-17)19(24)25-2)13-18(23)20-16-9-5-3-4-6-10-16/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3,(H,20,23)
InChIKeyRZOSUHQVGJCWHQ-UHFFFAOYSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-(N,3-diacetylanilino)acetamide
CID 113175380
2-(N-acetyl-3-methoxyanilino)-N-cycloheptylacetamide
CID 113173369
methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155935
2-(N-acetylanilino)-N-cyclopentylacetamide
CID 113167073
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145595
2-(N-acetyl-3,4-dimethylanilino)-N-cyclohexylacetamide
CID 113168245
2-(N-acetyl-3-methylanilino)-N-cyclopropylacetamide
CID 113167455
methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155927
2-(N-acetyl-4-ethylanilino)-N-cycloheptylacetamide
CID 113169281
2-(N-acetyl-3-chloro-4-methylanilino)-N-cycloheptylacetamide
CID 113172228
2-(N-acetyl-2,6-dimethylanilino)-N-cyclohexylacetamide
CID 113168633
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate (CID 113176252) is methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(N(CC(=O)NC2CCCCCC2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is RZOSUHQVGJCWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14(22)21(17-11-7-8-15(12-17)19(24)25-2)13-18(23)20-16-9-5-3-4-6-10-16/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3,(H,20,23).
What are the key properties of methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate?
methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 346.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).