methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate

C23H26N2O4 — CID 109056131

IUPACmethyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)NC3CCCCCC3)c2)cc1
InChIInChI=1S/C23H26N2O4/c1-29-23(28)16-11-13-20(14-12-16)25-22(27)18-8-6-7-17(15-18)21(26)24-19-9-4-2-3-5-10-19/h6-8,11-15,19H,2-5,9-10H2,1H3,(H,24,26)(H,25,27)
InChIKeyHCRKJAICSJQDBI-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.18
Rot. Bonds5

About methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate

methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate (PubChem CID 109056131) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
PubChem CID109056131
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)NC3CCCCCC3)c2)cc1
InChIInChI=1S/C23H26N2O4/c1-29-23(28)16-11-13-20(14-12-16)25-22(27)18-8-6-7-17(15-18)21(26)24-19-9-4-2-3-5-10-19/h6-8,11-15,19H,2-5,9-10H2,1H3,(H,24,26)(H,25,27)
InChIKeyHCRKJAICSJQDBI-UHFFFAOYSA-N
XLogP4.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[3-(cyclopropylcarbamoyl)benzoyl]amino]benzoate
CID 109050811
1-N-(4-chlorophenyl)-3-N-cycloheptylbenzene-1,3-dicarboxamide
CID 109056113
methyl 4-[[6-(cyclohexylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109095382
3-N-cyclohexyl-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109052210
3-N-cyclohexyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109052202
3-amino-N-[4-(cyclohexylcarbamoyl)phenyl]benzamide;hydrochloride
CID 119747179
4-benzamido-N-cyclopentylbenzamide
CID 1262350
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
N-cyclohexyl-3-(methoxyamino)benzamide
CID 142229646
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
N-cyclopentyl-3-[(4-methylbenzoyl)amino]benzamide
CID 2221852
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate (CID 109056131) is methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc(C(=O)NC3CCCCCC3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate?
The InChIKey is HCRKJAICSJQDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-23(28)16-11-13-20(14-12-16)25-22(27)18-8-6-7-17(15-18)21(26)24-19-9-4-2-3-5-10-19/h6-8,11-15,19H,2-5,9-10H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate?
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate has a molecular weight of 394.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 109056131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).