ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate

C22H27N3O3 — CID 109175109

IUPACethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccnc(NC2CCCCCC2)c1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)18-11-7-8-12-19(18)25-21(26)16-13-14-23-20(15-16)24-17-9-5-3-4-6-10-17/h7-8,11-15,17H,2-6,9-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyLNLFWIBHGIAOMC-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.65
Rot. Bonds6

About ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate

ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate (PubChem CID 109175109) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
PubChem CID109175109
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccnc(NC2CCCCCC2)c1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)18-11-7-8-12-19(18)25-21(26)16-13-14-23-20(15-16)24-17-9-5-3-4-6-10-17/h7-8,11-15,17H,2-6,9-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyLNLFWIBHGIAOMC-UHFFFAOYSA-N
XLogP4.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(cyclopentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109081013
ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
CID 109175107
ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109250634
ethyl 2-[[2-(butylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165643
ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177554
ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
CID 109090798
ethyl 2-[[2-[(3-methylphenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109169893
2-(cyclohexylamino)-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109166365
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112854860
methyl 2-[[2-(cycloheptylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109089488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate (CID 109175109) is ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccnc(NC2CCCCCC2)c1.
What is the InChIKey of ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate?
The InChIKey is LNLFWIBHGIAOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-22(27)18-11-7-8-12-19(18)25-21(26)16-13-14-23-20(15-16)24-17-9-5-3-4-6-10-17/h7-8,11-15,17H,2-6,9-10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate?
ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109175109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).