methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate

C19H24N2O3 — CID 19629064

IUPACmethyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(OCCC2CCCCC2)cc1
InChIInChI=1S/C19H24N2O3/c1-23-19(22)16(13-20)14-21-17-7-9-18(10-8-17)24-12-11-15-5-3-2-4-6-15/h7-10,14-15,21H,2-6,11-12H2,1H3/b16-14-
InChIKeyBAZGDQQWYBPDGS-PEZBUJJGSA-N
MW328.41 g/mol
LogP4.03
Rot. Bonds7

About methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate

methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate (PubChem CID 19629064) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate
PubChem CID19629064
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Namemethyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(OCCC2CCCCC2)cc1
InChIInChI=1S/C19H24N2O3/c1-23-19(22)16(13-20)14-21-17-7-9-18(10-8-17)24-12-11-15-5-3-2-4-6-15/h7-10,14-15,21H,2-6,11-12H2,1H3/b16-14-
InChIKeyBAZGDQQWYBPDGS-PEZBUJJGSA-N
XLogP4.03
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
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-(2-phenylethoxy)anilino]prop-2-enoate
CID 17138355
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
N-[4-(2-cyclohexylethoxy)phenyl]propanamide
CID 17137644
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
3-[4-(2-cyclohexylethoxy)phenyl]-1-methoxy-1-methylurea
CID 23275933
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
3-cyclohexyl-N-(4-propoxyphenyl)propanamide
CID 110493363
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
CID 54791321
4-chloro-N-[4-(2-cyclohexylethoxy)phenyl]benzamide
CID 17137638

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate (CID 19629064) is methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate is COC(=O)/C(C#N)=C\Nc1ccc(OCCC2CCCCC2)cc1.
What is the InChIKey of methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate?
The InChIKey is BAZGDQQWYBPDGS-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-23-19(22)16(13-20)14-21-17-7-9-18(10-8-17)24-12-11-15-5-3-2-4-6-15/h7-10,14-15,21H,2-6,11-12H2,1H3/b16-14-.
What are the key properties of methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate?
methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate is sourced from PubChem (CID 19629064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).