(E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide

C24H24Cl2N4O4 — CID 168819007

IUPAC(E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide
SMILESCOc1cc(Nc2ncccc2C/C=C/C(=O)Nc2cc(Cl)c(Cl)cc2N)cc(OC)c1OC
InChIInChI=1S/C24H24Cl2N4O4/c1-32-20-10-15(11-21(33-2)23(20)34-3)29-24-14(7-5-9-28-24)6-4-8-22(31)30-19-13-17(26)16(25)12-18(19)27/h4-5,7-13H,6,27H2,1-3H3,(H,28,29)(H,30,31)/b8-4+
InChIKeyFUDPVBUAGAHKMJ-XBXARRHUSA-N
MW503.39 g/mol
LogP5.48
Rot. Bonds9

About (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide

(E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide (PubChem CID 168819007) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide
PubChem CID168819007
Molecular FormulaC24H24Cl2N4O4
Molecular Weight503.39 g/mol
Exact Mass502.12
IUPAC Name(E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide
SMILESCOc1cc(Nc2ncccc2C/C=C/C(=O)Nc2cc(Cl)c(Cl)cc2N)cc(OC)c1OC
InChIInChI=1S/C24H24Cl2N4O4/c1-32-20-10-15(11-21(33-2)23(20)34-3)29-24-14(7-5-9-28-24)6-4-8-22(31)30-19-13-17(26)16(25)12-18(19)27/h4-5,7-13H,6,27H2,1-3H3,(H,28,29)(H,30,31)/b8-4+
InChIKeyFUDPVBUAGAHKMJ-XBXARRHUSA-N
XLogP5.48
TPSA107.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide with MolForge

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Related Compounds

(E)-N-(2-acetamido-4,5-dichlorophenyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-enamide
CID 168818961
(E)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118000103
N-[2-(4-methoxyanilino)-3-pyridinyl]-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 118724063
N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide
CID 156646078
1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
N-(2-chlorophenyl)-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108954919
2-(3,4-dichlorophenyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2555577
(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
CID 118000114
(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 22478632
(Z)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893238
N-(2-chloro-3-pyridinyl)-3,4,5-trimethoxybenzamide
CID 3984738

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide?
The IUPAC name of (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide (CID 168819007) is (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide is COc1cc(Nc2ncccc2C/C=C/C(=O)Nc2cc(Cl)c(Cl)cc2N)cc(OC)c1OC.
What is the InChIKey of (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide?
The InChIKey is FUDPVBUAGAHKMJ-XBXARRHUSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4/c1-32-20-10-15(11-21(33-2)23(20)34-3)29-24-14(7-5-9-28-24)6-4-8-22(31)30-19-13-17(26)16(25)12-18(19)27/h4-5,7-13H,6,27H2,1-3H3,(H,28,29)(H,30,31)/b8-4+.
What are the key properties of (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide?
(E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide has a molecular weight of 503.39 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide is sourced from PubChem (CID 168819007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).