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

C18H19N3O3 — CID 3075171

IUPACethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccn1)C(=O)Nc1ccccc1C
InChIInChI=1S/C18H19N3O3/c1-3-24-18(23)14(12-20-16-10-6-7-11-19-16)17(22)21-15-9-5-4-8-13(15)2/h4-12H,3H2,1-2H3,(H,19,20)(H,21,22)/b14-12+
InChIKeySPALYZDBIXFJNT-WYMLVPIESA-N
MW325.37 g/mol
LogP2.89
Rot. Bonds6

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

ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate (PubChem CID 3075171) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate
PubChem CID3075171
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nameethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccn1)C(=O)Nc1ccccc1C
InChIInChI=1S/C18H19N3O3/c1-3-24-18(23)14(12-20-16-10-6-7-11-19-16)17(22)21-15-9-5-4-8-13(15)2/h4-12H,3H2,1-2H3,(H,19,20)(H,21,22)/b14-12+
InChIKeySPALYZDBIXFJNT-WYMLVPIESA-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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Related Compounds

diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine
CID 167649991
N,N'-bis(2-methylphenyl)-2-[(pyridin-2-ylmethylamino)methylidene]propanediamide
CID 21236262
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide
CID 55769173
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108821570
N-(2-methylphenyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 45000004
ethyl 2-oxo-2-(quinolin-8-ylamino)acetate
CID 10421911
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate
CID 12913361
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
N'-(2,5-dimethylphenyl)-N-pyridin-2-yloxamide
CID 44999307

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate (CID 3075171) is ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate is CCOC(=O)/C(=C/Nc1ccccn1)C(=O)Nc1ccccc1C.
What is the InChIKey of ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate?
The InChIKey is SPALYZDBIXFJNT-WYMLVPIESA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-24-18(23)14(12-20-16-10-6-7-11-19-16)17(22)21-15-9-5-4-8-13(15)2/h4-12H,3H2,1-2H3,(H,19,20)(H,21,22)/b14-12+.
What are the key properties of ethyl (E)-2-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate?
ethyl (E)-2-[(2-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-[(2-methylphenyl)carbamoyl]-3-(pyridin-2-ylamino)prop-2-enoate is sourced from PubChem (CID 3075171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).