N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

C21H20N4O3 — CID 113013536

IUPACN-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(CCc1ccncc1)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C21H20N4O3/c1-25(11-8-15-6-9-22-10-7-15)20-5-3-17(13-23-20)24-21(26)16-2-4-18-19(12-16)28-14-27-18/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,24,26)
InChIKeyQLGULPOEWPJZLE-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.14
Rot. Bonds6

About N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113013536) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113013536
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(CCc1ccncc1)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C21H20N4O3/c1-25(11-8-15-6-9-22-10-7-15)20-5-3-17(13-23-20)24-21(26)16-2-4-18-19(12-16)28-14-27-18/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,24,26)
InChIKeyQLGULPOEWPJZLE-UHFFFAOYSA-N
XLogP3.14
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]benzamide
CID 113013512
N-[4-(dimethylamino)phenyl]-6-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109159164
N-[6-(N-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113016484
2,6-dimethoxy-N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]benzamide
CID 113013518
1-cyclohexyl-3-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]urea
CID 113013548
N-(2-fluorophenyl)-6-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109159133
N-[2-(dimethylamino)ethyl]-6-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109153874
N-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 84581832
N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
CID 3442200
N-[6-(pyridin-2-ylmethylamino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113012694
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001593
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244

Frequently Asked Questions

What is the IUPAC name of N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 113013536) is N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is CN(CCc1ccncc1)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QLGULPOEWPJZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-25(11-8-15-6-9-22-10-7-15)20-5-3-17(13-23-20)24-21(26)16-2-4-18-19(12-16)28-14-27-18/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,24,26).
What are the key properties of N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113013536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).