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

C22H26N4O3 — CID 108847131

IUPAC(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(N(C)C)c2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-15(16-9-10-20(28-4)21(11-16)29-5)25-22(27)17(13-23)14-24-18-7-6-8-19(12-18)26(2)3/h6-12,14-15,24H,1-5H3,(H,25,27)/b17-14-
InChIKeyRRSRUTQKDVTHNB-VKAVYKQESA-N
MW394.48 g/mol
LogP3.47
Rot. Bonds8

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

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide (PubChem CID 108847131) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide
PubChem CID108847131
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(N(C)C)c2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-15(16-9-10-20(28-4)21(11-16)29-5)25-22(27)17(13-23)14-24-18-7-6-8-19(12-18)26(2)3/h6-12,14-15,24H,1-5H3,(H,25,27)/b17-14-
InChIKeyRRSRUTQKDVTHNB-VKAVYKQESA-N
XLogP3.47
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(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-(N-methylanilino)prop-2-enamide
CID 108847055
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847191
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847022
(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-(ethylamino)prop-2-enamide
CID 108847059
(Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820750
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108847102
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847217
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108847235
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847067
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
CID 108846956

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide (CID 108847131) is (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(N(C)C)c2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide?
The InChIKey is RRSRUTQKDVTHNB-VKAVYKQESA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(16-9-10-20(28-4)21(11-16)29-5)25-22(27)17(13-23)14-24-18-7-6-8-19(12-18)26(2)3/h6-12,14-15,24H,1-5H3,(H,25,27)/b17-14-.
What are the key properties of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide?
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide has a molecular weight of 394.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide is sourced from PubChem (CID 108847131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).