ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate

C20H22N2O3 — CID 139216042

IUPACethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\Nc1ccc(C)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H22N2O3/c1-4-25-20(24)18(13-21-16-9-5-14(2)6-10-16)19(23)22-17-11-7-15(3)8-12-17/h5-13,21H,4H2,1-3H3,(H,22,23)/b18-13-
InChIKeyXMSPDDKTBUYSED-AQTBWJFISA-N
MW338.41 g/mol
LogP3.80
Rot. Bonds6

About ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate

ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate (PubChem CID 139216042) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
PubChem CID139216042
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\Nc1ccc(C)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H22N2O3/c1-4-25-20(24)18(13-21-16-9-5-14(2)6-10-16)19(23)22-17-11-7-15(3)8-12-17/h5-13,21H,4H2,1-3H3,(H,22,23)/b18-13-
InChIKeyXMSPDDKTBUYSED-AQTBWJFISA-N
XLogP3.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate (CID 139216042) is ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate is CCOC(=O)/C(=C\Nc1ccc(C)cc1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The InChIKey is XMSPDDKTBUYSED-AQTBWJFISA-N. The full InChI is InChI=1S/C20H22N2O3/c1-4-25-20(24)18(13-21-16-9-5-14(2)6-10-16)19(23)22-17-11-7-15(3)8-12-17/h5-13,21H,4H2,1-3H3,(H,22,23)/b18-13-.
What are the key properties of ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate has a molecular weight of 338.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate is sourced from PubChem (CID 139216042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).