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

C20H21ClN4O3 — CID 108847022

IUPAC(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N)c(Cl)c2)cc1OC
InChIInChI=1S/C20H21ClN4O3/c1-12(13-4-7-18(27-2)19(8-13)28-3)25-20(26)14(10-22)11-24-15-5-6-17(23)16(21)9-15/h4-9,11-12,24H,23H2,1-3H3,(H,25,26)/b14-11-
InChIKeyMRZSDGZZCMZHMH-KAMYIIQDSA-N
MW400.87 g/mol
LogP3.64
Rot. Bonds7

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

(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108847022) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108847022
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N)c(Cl)c2)cc1OC
InChIInChI=1S/C20H21ClN4O3/c1-12(13-4-7-18(27-2)19(8-13)28-3)25-20(26)14(10-22)11-24-15-5-6-17(23)16(21)9-15/h4-9,11-12,24H,23H2,1-3H3,(H,25,26)/b14-11-
InChIKeyMRZSDGZZCMZHMH-KAMYIIQDSA-N
XLogP3.64
TPSA109.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.64
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)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
CID 108847001
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847217
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847191
(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-(dimethylamino)anilino]prop-2-enamide
CID 108847131
2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844784
(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
2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844693
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108847102
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108859232
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108847022) is (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N)c(Cl)c2)cc1OC.
What is the InChIKey of (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is MRZSDGZZCMZHMH-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12(13-4-7-18(27-2)19(8-13)28-3)25-20(26)14(10-22)11-24-15-5-6-17(23)16(21)9-15/h4-9,11-12,24H,23H2,1-3H3,(H,25,26)/b14-11-.
What are the key properties of (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 400.87 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).