ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

C21H22N2O4 — CID 108980918

IUPACethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(C(=O)Nc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-27-18(24)15-6-10-17(11-7-15)23-20(26)21(12-13-21)19(25)22-16-8-4-14(2)5-9-16/h4-11H,3,12-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyPDYLNBCIDLVCJQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.53
Rot. Bonds6

About ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108980918) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108980918
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(C(=O)Nc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-27-18(24)15-6-10-17(11-7-15)23-20(26)21(12-13-21)19(25)22-16-8-4-14(2)5-9-16/h4-11H,3,12-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyPDYLNBCIDLVCJQ-UHFFFAOYSA-N
XLogP3.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971338
ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983739
ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108977427
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[(3-ethylpyrrolidine-3-carbonyl)amino]benzoate
CID 63141450
ethyl 4-[(4-methoxypiperidine-4-carbonyl)amino]benzoate
CID 119672458
ethyl 4-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 8885490
ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291713
methyl 4-[[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982108
ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate
CID 3803032

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108980918) is ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2(C(=O)Nc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is PDYLNBCIDLVCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-27-18(24)15-6-10-17(11-7-15)23-20(26)21(12-13-21)19(25)22-16-8-4-14(2)5-9-16/h4-11H,3,12-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108980918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).