(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C21H24N4O3 — CID 108847217

IUPAC(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cc(C)ccc2N)cc1OC
InChIInChI=1S/C21H24N4O3/c1-13-5-7-17(23)18(9-13)24-12-16(11-22)21(26)25-14(2)15-6-8-19(27-3)20(10-15)28-4/h5-10,12,14,24H,23H2,1-4H3,(H,25,26)/b16-12-
InChIKeyJUTYHXHNRFCEPI-VBKFSLOCSA-N
MW380.45 g/mol
LogP3.29
Rot. Bonds7

About (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108847217) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108847217
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cc(C)ccc2N)cc1OC
InChIInChI=1S/C21H24N4O3/c1-13-5-7-17(23)18(9-13)24-12-16(11-22)21(26)25-14(2)15-6-8-19(27-3)20(10-15)28-4/h5-10,12,14,24H,23H2,1-4H3,(H,25,26)/b16-12-
InChIKeyJUTYHXHNRFCEPI-VBKFSLOCSA-N
XLogP3.29
TPSA109.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847022
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108847035
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847963
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
CID 108847001
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 108847149
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846929
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108847235
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847191
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108847102
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108847131

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108847217) is (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cc(C)ccc2N)cc1OC.
What is the InChIKey of (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is JUTYHXHNRFCEPI-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-5-7-17(23)18(9-13)24-12-16(11-22)21(26)25-14(2)15-6-8-19(27-3)20(10-15)28-4/h5-10,12,14,24H,23H2,1-4H3,(H,25,26)/b16-12-.
What are the key properties of (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 380.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).