ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate

C18H19N3O3 — CID 3075170

IUPACethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccn1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H19N3O3/c1-3-24-18(23)15(12-20-16-6-4-5-11-19-16)17(22)21-14-9-7-13(2)8-10-14/h4-12H,3H2,1-2H3,(H,19,20)(H,21,22)/b15-12+
InChIKeyFRQGTCSYTCISII-NTCAYCPXSA-N
MW325.37 g/mol
LogP2.89
Rot. Bonds6

About ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate

ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate (PubChem CID 3075170) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate
PubChem CID3075170
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nameethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccn1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H19N3O3/c1-3-24-18(23)15(12-20-16-6-4-5-11-19-16)17(22)21-14-9-7-13(2)8-10-14/h4-12H,3H2,1-2H3,(H,19,20)(H,21,22)/b15-12+
InChIKeyFRQGTCSYTCISII-NTCAYCPXSA-N
XLogP2.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate (CID 3075170) is ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate is CCOC(=O)/C(=C/Nc1ccccn1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate?
The InChIKey is FRQGTCSYTCISII-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-24-18(23)15(12-20-16-6-4-5-11-19-16)17(22)21-14-9-7-13(2)8-10-14/h4-12H,3H2,1-2H3,(H,19,20)(H,21,22)/b15-12+.
What are the key properties of ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate?
ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate has a molecular weight of 325.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate is sourced from PubChem (CID 3075170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).