ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

C20H21N3O4 — CID 108977072

IUPACethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1(C(=O)NCc2ccncc2)CC1
InChIInChI=1S/C20H21N3O4/c1-2-27-17(24)15-5-3-4-6-16(15)23-19(26)20(9-10-20)18(25)22-13-14-7-11-21-12-8-14/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyQDUJKMZPNXRBNL-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.29
Rot. Bonds7

About ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 108977072) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID108977072
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Nameethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1(C(=O)NCc2ccncc2)CC1
InChIInChI=1S/C20H21N3O4/c1-2-27-17(24)15-5-3-4-6-16(15)23-19(26)20(9-10-20)18(25)22-13-14-7-11-21-12-8-14/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyQDUJKMZPNXRBNL-UHFFFAOYSA-N
XLogP2.29
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108976392
1-N'-(2-ethylphenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976988
ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982356
ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983850
methyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108976373
ethyl 2-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983851
1-N'-(2,3-dichlorophenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108977068
ethyl 2-[[1-(morpholine-4-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108973205
1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976994
1-N-benzyl-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974806
ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108976948
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (CID 108977072) is ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1(C(=O)NCc2ccncc2)CC1.
What is the InChIKey of ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is QDUJKMZPNXRBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-27-17(24)15-5-3-4-6-16(15)23-19(26)20(9-10-20)18(25)22-13-14-7-11-21-12-8-14/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 367.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108977072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).