(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide

C21H23N3O2 — CID 108840711

IUPAC(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C21H23N3O2/c1-14-9-15(2)20(16(3)10-14)23-13-18(11-22)21(25)24-12-17-5-7-19(26-4)8-6-17/h5-10,13,23H,12H2,1-4H3,(H,24,25)/b18-13-
InChIKeyQSYFERWEFOIDMN-AQTBWJFISA-N
MW349.43 g/mol
LogP3.76
Rot. Bonds6

About (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide

(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide (PubChem CID 108840711) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
PubChem CID108840711
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C21H23N3O2/c1-14-9-15(2)20(16(3)10-14)23-13-18(11-22)21(25)24-12-17-5-7-19(26-4)8-6-17/h5-10,13,23H,12H2,1-4H3,(H,24,25)/b18-13-
InChIKeyQSYFERWEFOIDMN-AQTBWJFISA-N
XLogP3.76
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840691
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828632
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108840848
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108840824
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide (CID 108840711) is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\Nc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide?
The InChIKey is QSYFERWEFOIDMN-AQTBWJFISA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-9-15(2)20(16(3)10-14)23-13-18(11-22)21(25)24-12-17-5-7-19(26-4)8-6-17/h5-10,13,23H,12H2,1-4H3,(H,24,25)/b18-13-.
What are the key properties of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide?
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide is sourced from PubChem (CID 108840711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).