N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide

C20H18N2O3 — CID 143817195

IUPACN-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide
SMILESCC1(C)Oc2ccc(CNC(=O)c3ccc4ncccc4c3)cc2O1
InChIInChI=1S/C20H18N2O3/c1-20(2)24-17-8-5-13(10-18(17)25-20)12-22-19(23)15-6-7-16-14(11-15)4-3-9-21-16/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyXEGPBOROIABYRX-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.67
Rot. Bonds3

About N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide

N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide (PubChem CID 143817195) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide
PubChem CID143817195
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide
SMILESCC1(C)Oc2ccc(CNC(=O)c3ccc4ncccc4c3)cc2O1
InChIInChI=1S/C20H18N2O3/c1-20(2)24-17-8-5-13(10-18(17)25-20)12-22-19(23)15-6-7-16-14(11-15)4-3-9-21-16/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyXEGPBOROIABYRX-UHFFFAOYSA-N
XLogP3.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
N-[(3-chlorophenyl)methyl]quinoline-6-carboxamide
CID 23653724
N-[[3-(2-methylpropyl)phenyl]methyl]quinoline-6-carboxamide
CID 58387959
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071
N-[(4-butoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192120
N-[[4-(benzenesulfonyl)phenyl]methyl]quinoline-6-carboxamide
CID 56943128
N-[[4-(phenoxymethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192187
N-[(3-ethynylphenyl)methyl]quinoline-6-carboxamide
CID 59192286
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
N-[(4-phenylmethoxyphenyl)methyl]quinoline-6-carboxamide
CID 58387946
N-[[4-(furan-2-ylmethoxy)phenyl]methyl]quinoline-6-carboxamide
CID 58388068
N-[(2,6-dimethoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192099

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide (CID 143817195) is N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide is CC1(C)Oc2ccc(CNC(=O)c3ccc4ncccc4c3)cc2O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide?
The InChIKey is XEGPBOROIABYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-20(2)24-17-8-5-13(10-18(17)25-20)12-22-19(23)15-6-7-16-14(11-15)4-3-9-21-16/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide?
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide is sourced from PubChem (CID 143817195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).