methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate

C19H17N3O3 — CID 28640024

IUPACmethyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H17N3O3/c1-25-19(24)16(11-20)13-21-17-9-7-15(8-10-17)18(23)22-12-14-5-3-2-4-6-14/h2-10,13,21H,12H2,1H3,(H,22,23)/b16-13-
InChIKeyKTUZQRMPFNGTCB-SSZFMOIBSA-N
MW335.36 g/mol
LogP2.61
Rot. Bonds6

About methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate

methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate (PubChem CID 28640024) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
PubChem CID28640024
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Namemethyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H17N3O3/c1-25-19(24)16(11-20)13-21-17-9-7-15(8-10-17)18(23)22-12-14-5-3-2-4-6-14/h2-10,13,21H,12H2,1H3,(H,22,23)/b16-13-
InChIKeyKTUZQRMPFNGTCB-SSZFMOIBSA-N
XLogP2.61
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
CID 17138355
ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108842116
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
CID 17222770
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
4-(2,2-dicyanoethenylamino)-N-(2-phenylethyl)benzamide
CID 47609958
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate
CID 28639320

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate (CID 28640024) is methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C\Nc1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate?
The InChIKey is KTUZQRMPFNGTCB-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-25-19(24)16(11-20)13-21-17-9-7-15(8-10-17)18(23)22-12-14-5-3-2-4-6-14/h2-10,13,21H,12H2,1H3,(H,22,23)/b16-13-.
What are the key properties of methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate?
methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate has a molecular weight of 335.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 28640024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).