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

C23H27N3O4 — CID 108838837

IUPAC(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NC(C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H27N3O4/c1-16(18-7-10-21(29-3)22(13-18)30-4)26-15-19(14-24)23(27)25-12-11-17-5-8-20(28-2)9-6-17/h5-10,13,15-16,26H,11-12H2,1-4H3,(H,25,27)/b19-15-
InChIKeyCZQMDPKCMDFBGN-CYVLTUHYSA-N
MW409.49 g/mol
LogP3.13
Rot. Bonds10

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

(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108838837) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108838837
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NC(C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H27N3O4/c1-16(18-7-10-21(29-3)22(13-18)30-4)26-15-19(14-24)23(27)25-12-11-17-5-8-20(28-2)9-6-17/h5-10,13,15-16,26H,11-12H2,1-4H3,(H,25,27)/b19-15-
InChIKeyCZQMDPKCMDFBGN-CYVLTUHYSA-N
XLogP3.13
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.13
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-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817625
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840704
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
CID 108846956
6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845124
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849599
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839210
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108838837) is (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\NC(C)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is CZQMDPKCMDFBGN-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(18-7-10-21(29-3)22(13-18)30-4)26-15-19(14-24)23(27)25-12-11-17-5-8-20(28-2)9-6-17/h5-10,13,15-16,26H,11-12H2,1-4H3,(H,25,27)/b19-15-.
What are the key properties of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108838837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).