methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate

C22H25N3O3 — CID 109183687

IUPACmethyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(C(=O)NCCC2=CCCCC2)nc1
InChIInChI=1S/C22H25N3O3/c1-28-22(27)18-9-5-6-10-19(18)25-17-11-12-20(24-15-17)21(26)23-14-13-16-7-3-2-4-8-16/h5-7,9-12,15,25H,2-4,8,13-14H2,1H3,(H,23,26)
InChIKeyGULGOGNGHHQTCI-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.23
Rot. Bonds7

About methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate

methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate (PubChem CID 109183687) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
PubChem CID109183687
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namemethyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(C(=O)NCCC2=CCCCC2)nc1
InChIInChI=1S/C22H25N3O3/c1-28-22(27)18-9-5-6-10-19(18)25-17-11-12-20(24-15-17)21(26)23-14-13-16-7-3-2-4-8-16/h5-7,9-12,15,25H,2-4,8,13-14H2,1H3,(H,23,26)
InChIKeyGULGOGNGHHQTCI-UHFFFAOYSA-N
XLogP4.23
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109342715
5-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109183740
methyl 2-[[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109275623
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109113677
N-[2-(cyclohexen-1-yl)ethyl]-5-(4-propan-2-yloxyanilino)pyridine-2-carboxamide
CID 109183679
5-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 109183785
5-(3-acetylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2-carboxamide
CID 109183683
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-methoxyphenoxy)ethylamino]pyridine-2-carboxamide
CID 109183647
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109189433
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-(3-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109183632
N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate (CID 109183687) is methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate is COC(=O)c1ccccc1Nc1ccc(C(=O)NCCC2=CCCCC2)nc1.
What is the InChIKey of methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate?
The InChIKey is GULGOGNGHHQTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-22(27)18-9-5-6-10-19(18)25-17-11-12-20(24-15-17)21(26)23-14-13-16-7-3-2-4-8-16/h5-7,9-12,15,25H,2-4,8,13-14H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate?
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate has a molecular weight of 379.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109183687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).