(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide

C20H22N4O3 — CID 108836492

IUPAC(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C)nc2)cc1OC
InChIInChI=1S/C20H22N4O3/c1-14-4-6-17(13-23-14)24-12-16(11-21)20(25)22-9-8-15-5-7-18(26-2)19(10-15)27-3/h4-7,10,12-13,24H,8-9H2,1-3H3,(H,22,25)/b16-12-
InChIKeyNVRBYHBHAJUBGP-VBKFSLOCSA-N
MW366.42 g/mol
LogP2.59
Rot. Bonds8

About (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide

(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide (PubChem CID 108836492) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
PubChem CID108836492
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C)nc2)cc1OC
InChIInChI=1S/C20H22N4O3/c1-14-4-6-17(13-23-14)24-12-16(11-21)20(25)22-9-8-15-5-7-18(26-2)19(10-15)27-3/h4-7,10,12-13,24H,8-9H2,1-3H3,(H,22,25)/b16-12-
InChIKeyNVRBYHBHAJUBGP-VBKFSLOCSA-N
XLogP2.59
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.59
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)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108836151
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108836354
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836498
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108858434
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836283
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-3-[butyl(methyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836363

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide (CID 108836492) is (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C)nc2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide?
The InChIKey is NVRBYHBHAJUBGP-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-14-4-6-17(13-23-14)24-12-16(11-21)20(25)22-9-8-15-5-7-18(26-2)19(10-15)27-3/h4-7,10,12-13,24H,8-9H2,1-3H3,(H,22,25)/b16-12-.
What are the key properties of (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide?
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 2.59, 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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide is sourced from PubChem (CID 108836492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).