7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide

C21H24N4O3 — CID 156822637

IUPAC7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1cnc2c(c1NC(C)C)Oc1cc(C#N)ccc1O2
InChIInChI=1S/C21H24N4O3/c1-12(2)7-8-23-20(26)15-11-24-21-19(18(15)25-13(3)4)27-17-9-14(10-22)5-6-16(17)28-21/h5-6,9,11-13H,7-8H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyRCNHVSSLXUJBNH-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.45
Rot. Bonds6

About 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide

7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide (PubChem CID 156822637) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
PubChem CID156822637
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1cnc2c(c1NC(C)C)Oc1cc(C#N)ccc1O2
InChIInChI=1S/C21H24N4O3/c1-12(2)7-8-23-20(26)15-11-24-21-19(18(15)25-13(3)4)27-17-9-14(10-22)5-6-16(17)28-21/h5-6,9,11-13H,7-8H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyRCNHVSSLXUJBNH-UHFFFAOYSA-N
XLogP4.45
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide with MolForge

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Related Compounds

7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
CID 156822645
7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
CID 166693869
7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166693647
6-(4-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354404
5-N-(3-cyanophenyl)-3-N-(3-methylbutyl)pyridine-3,5-dicarboxamide
CID 109107206
N-(3-methylbutyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
CID 155590288
4-(4-cyanoanilino)-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109217376
7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166693625
4-cyano-N-(4-methylpentyl)pyridine-2-carboxamide
CID 115116900
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
2-(4-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 47117865

Frequently Asked Questions

What is the IUPAC name of 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide (CID 156822637) is 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide is CC(C)CCNC(=O)c1cnc2c(c1NC(C)C)Oc1cc(C#N)ccc1O2.
What is the InChIKey of 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?
The InChIKey is RCNHVSSLXUJBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-12(2)7-8-23-20(26)15-11-24-21-19(18(15)25-13(3)4)27-17-9-14(10-22)5-6-16(17)28-21/h5-6,9,11-13H,7-8H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?
7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-N-(3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 156822637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).