ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate

C23H27N3O3 — CID 109205527

IUPACethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(C(=O)NCCC3=CCCCC3)c2)cc1
InChIInChI=1S/C23H27N3O3/c1-2-29-23(28)18-8-10-19(11-9-18)26-20-13-15-24-21(16-20)22(27)25-14-12-17-6-4-3-5-7-17/h6,8-11,13,15-16H,2-5,7,12,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyPITDELCHYNEFSI-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.62
Rot. Bonds8

About ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate

ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109205527) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109205527
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(C(=O)NCCC3=CCCCC3)c2)cc1
InChIInChI=1S/C23H27N3O3/c1-2-29-23(28)18-8-10-19(11-9-18)26-20-13-15-24-21(16-20)22(27)25-14-12-17-6-4-3-5-7-17/h6,8-11,13,15-16H,2-5,7,12,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyPITDELCHYNEFSI-UHFFFAOYSA-N
XLogP4.62
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.62
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

N-[2-(cyclohexen-1-yl)ethyl]-4-(4-propan-2-yloxyanilino)pyridine-2-carboxamide
CID 109205510
ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109251137
ethyl 4-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207240
ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 109217360
N-[2-(cyclohexen-1-yl)ethyl]-4-(2,6-difluoroanilino)pyridine-2-carboxamide
CID 109205535
methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109166628
4-(3-cyanoanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2-carboxamide
CID 109205532
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylethylamino)pyridine-2-carboxamide
CID 109205458
4-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109205591
methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109214162
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxybenzamide
CID 61118160

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate (CID 109205527) is ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(C(=O)NCCC3=CCCCC3)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is PITDELCHYNEFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-29-23(28)18-8-10-19(11-9-18)26-20-13-15-24-21(16-20)22(27)25-14-12-17-6-4-3-5-7-17/h6,8-11,13,15-16H,2-5,7,12,14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate has a molecular weight of 393.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109205527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).