N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide

C22H20N4O5 — CID 43815489

IUPACN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC
InChIInChI=1S/C22H20N4O5/c1-28-17-4-3-13(8-18(17)29-2)22(27)25-6-5-24-21-15(11-23)7-14-9-19-20(31-12-30-19)10-16(14)26-21/h3-4,7-10H,5-6,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyGVVXWCSKWVELAK-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.69
Rot. Bonds7

About N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide

N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide (PubChem CID 43815489) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide
PubChem CID43815489
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC
InChIInChI=1S/C22H20N4O5/c1-28-17-4-3-13(8-18(17)29-2)22(27)25-6-5-24-21-15(11-23)7-14-9-19-20(31-12-30-19)10-16(14)26-21/h3-4,7-10H,5-6,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyGVVXWCSKWVELAK-UHFFFAOYSA-N
XLogP2.69
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide with MolForge

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Related Compounds

N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-cyclohexylurea
CID 43815111
4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid
CID 4678483
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
CID 43815145
N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 108537248
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
CID 91736295
N-[2-(ethylamino)ethyl]-3,4-dimethoxybenzamide
CID 55100526
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide
CID 47037254
N-[2-[(3-cyano-6,7-dimethylquinolin-2-yl)amino]ethyl]cyclopropanecarboxamide
CID 3221678
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
N-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 16832675

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide (CID 43815489) is N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC.
What is the InChIKey of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is GVVXWCSKWVELAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-28-17-4-3-13(8-18(17)29-2)22(27)25-6-5-24-21-15(11-23)7-14-9-19-20(31-12-30-19)10-16(14)26-21/h3-4,7-10H,5-6,12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide?
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 420.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 43815489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).