N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide

C22H20N2O4 — CID 18198200

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc(C(C)C)nc3ccccc13)OCO2
InChIInChI=1S/C22H20N2O4/c1-12(2)18-8-16(14-6-4-5-7-17(14)23-18)22(26)24-19-10-21-20(27-11-28-21)9-15(19)13(3)25/h4-10,12H,11H2,1-3H3,(H,24,26)
InChIKeyZITSAQHDEHIBIP-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.54
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide (PubChem CID 18198200) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide
PubChem CID18198200
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc(C(C)C)nc3ccccc13)OCO2
InChIInChI=1S/C22H20N2O4/c1-12(2)18-8-16(14-6-4-5-7-17(14)23-18)22(26)24-19-10-21-20(27-11-28-21)9-15(19)13(3)25/h4-10,12H,11H2,1-3H3,(H,24,26)
InChIKeyZITSAQHDEHIBIP-UHFFFAOYSA-N
XLogP4.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
N-(3-hydroxyphenyl)-2-propan-2-ylquinoline-4-carboxamide
CID 78823331
N-(3,4-difluorophenyl)-2-propan-2-ylquinoline-4-carboxamide
CID 16562695
N-(2-fluoro-5-methylphenyl)-2-propan-2-ylquinoline-4-carboxamide
CID 16562783
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-[3-(carbamoylamino)phenyl]-2-propan-2-ylquinoline-4-carboxamide
CID 36823243
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-propan-2-ylquinoline-4-carboxamide
CID 51207763
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-[4-(methylcarbamoyl)phenyl]-2-propan-2-ylquinoline-4-carboxamide
CID 27675446
2-propan-2-yl-N-quinolin-3-ylquinoline-4-carboxamide
CID 18225579
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-propan-2-ylquinoline-4-carboxamide
CID 134062952

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide (CID 18198200) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1cc(C(C)C)nc3ccccc13)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide?
The InChIKey is ZITSAQHDEHIBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-12(2)18-8-16(14-6-4-5-7-17(14)23-18)22(26)24-19-10-21-20(27-11-28-21)9-15(19)13(3)25/h4-10,12H,11H2,1-3H3,(H,24,26).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide has a molecular weight of 376.41 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 18198200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).