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

C22H20N4O4 — CID 43815529

IUPACN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1
InChIInChI=1S/C22H20N4O4/c1-2-28-17-5-3-14(4-6-17)22(27)25-8-7-24-21-16(12-23)9-15-10-19-20(30-13-29-19)11-18(15)26-21/h3-6,9-11H,2,7-8,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyJBKFBWDHQPRYFM-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.08
Rot. Bonds7

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

N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide (PubChem CID 43815529) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
PubChem CID43815529
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1
InChIInChI=1S/C22H20N4O4/c1-2-28-17-5-3-14(4-6-17)22(27)25-8-7-24-21-16(12-23)9-15-10-19-20(30-13-29-19)11-18(15)26-21/h3-6,9-11H,2,7-8,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyJBKFBWDHQPRYFM-UHFFFAOYSA-N
XLogP3.08
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide
CID 43815489
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]furan-2-carboxamide
CID 43815507
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-cyclohexylurea
CID 43815111
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
CID 44754257
4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid
CID 4678483
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
CID 3288689
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
CID 43815145
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
CID 91736295
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
CID 43813688
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 44754246

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide?
The IUPAC name of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide (CID 43815529) is N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1.
What is the InChIKey of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide?
The InChIKey is JBKFBWDHQPRYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-2-28-17-5-3-14(4-6-17)22(27)25-8-7-24-21-16(12-23)9-15-10-19-20(30-13-29-19)11-18(15)26-21/h3-6,9-11H,2,7-8,13H2,1H3,(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]-4-ethoxybenzamide?
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide has a molecular weight of 404.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-ethoxybenzamide is sourced from PubChem (CID 43815529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).