ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate

C22H27N3O3 — CID 109161084

IUPACethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=O)NC2CCCCCC2)cn1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)18-11-7-8-12-19(18)25-20-14-13-16(15-23-20)21(26)24-17-9-5-3-4-6-10-17/h7-8,11-15,17H,2-6,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyDMGRYIRQOGABEQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.45
Rot. Bonds6

About ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate

ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate (PubChem CID 109161084) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate
PubChem CID109161084
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=O)NC2CCCCCC2)cn1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)18-11-7-8-12-19(18)25-20-14-13-16(15-23-20)21(26)24-17-9-5-3-4-6-10-17/h7-8,11-15,17H,2-6,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyDMGRYIRQOGABEQ-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109287547
N-cyclohexyl-6-(2-methoxyanilino)pyridine-3-carboxamide
CID 648229
ethyl 2-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109153975
ethyl 2-[[5-(2-methylpropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109151943
N-cyclohexyl-6-(2-propan-2-yloxyanilino)pyridine-3-carboxamide
CID 109152498
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
ethyl 2-[[6-(cyclopropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109110175
ethyl 2-[[5-(cyclopropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109223741
ethyl 2-[[5-[(4-chlorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109163526
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109263144
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate (CID 109161084) is ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccc(C(=O)NC2CCCCCC2)cn1.
What is the InChIKey of ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate?
The InChIKey is DMGRYIRQOGABEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-22(27)18-11-7-8-12-19(18)25-20-14-13-16(15-23-20)21(26)24-17-9-5-3-4-6-10-17/h7-8,11-15,17H,2-6,9-10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate?
ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109161084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).