4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide

C22H21N3O4 — CID 172973567

IUPAC4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N/N=C/c2cncc3ccccc23)cc1OC
InChIInChI=1S/C22H21N3O4/c1-28-20-9-7-15(11-21(20)29-2)19(26)8-10-22(27)25-24-14-17-13-23-12-16-5-3-4-6-18(16)17/h3-7,9,11-14H,8,10H2,1-2H3,(H,25,27)/b24-14+
InChIKeyPWENRCKYWWPXEQ-ZVHZXABRSA-N
MW391.43 g/mol
LogP3.37
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide

4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide (PubChem CID 172973567) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide
PubChem CID172973567
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N/N=C/c2cncc3ccccc23)cc1OC
InChIInChI=1S/C22H21N3O4/c1-28-20-9-7-15(11-21(20)29-2)19(26)8-10-22(27)25-24-14-17-13-23-12-16-5-3-4-6-18(16)17/h3-7,9,11-14H,8,10H2,1-2H3,(H,25,27)/b24-14+
InChIKeyPWENRCKYWWPXEQ-ZVHZXABRSA-N
XLogP3.37
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-oxobutanamide
CID 172924330
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506
N-[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6321510
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135733837
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
N-[(Z)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide;N-[(E)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 157158138
[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6103188
N-[2-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6881851
N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172986554
[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 51060313
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 158835820
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide (CID 172973567) is 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N/N=C/c2cncc3ccccc23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide?
The InChIKey is PWENRCKYWWPXEQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-20-9-7-15(11-21(20)29-2)19(26)8-10-22(27)25-24-14-17-13-23-12-16-5-3-4-6-18(16)17/h3-7,9,11-14H,8,10H2,1-2H3,(H,25,27)/b24-14+.
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide?
4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide has a molecular weight of 391.43 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide is sourced from PubChem (CID 172973567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).