2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide

C21H25N3O4 — CID 109086999

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
SMILESCCCN(CCC)C(=O)c1ccnc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H25N3O4/c1-3-9-24(10-4-2)21(26)16-7-8-22-17(12-16)20(25)23-13-15-5-6-18-19(11-15)28-14-27-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,23,25)
InChIKeyCQACTQHPBHFCAN-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.00
Rot. Bonds8

About 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide (PubChem CID 109086999) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
PubChem CID109086999
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
SMILESCCCN(CCC)C(=O)c1ccnc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H25N3O4/c1-3-9-24(10-4-2)21(26)16-7-8-22-17(12-16)20(25)23-13-15-5-6-18-19(11-15)28-14-27-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,23,25)
InChIKeyCQACTQHPBHFCAN-UHFFFAOYSA-N
XLogP3.00
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N,N-dipropylpyridine-4-carboxamide
CID 109171441
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973
2-N-[(4-chlorophenyl)methyl]-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
CID 109086759
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208245
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084647
N-(1,3-benzodioxol-5-ylmethyl)-4-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109211009
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
5-(1,3-benzodioxol-5-ylmethylamino)-N,N-dipropylpyridine-2-carboxamide
CID 109190646
2-N,2-N,4-N,4-N-tetrapropylpyridine-2,4-dicarboxamide
CID 109090449
N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109212344

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide (CID 109086999) is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide is CCCN(CCC)C(=O)c1ccnc(C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide?
The InChIKey is CQACTQHPBHFCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-9-24(10-4-2)21(26)16-7-8-22-17(12-16)20(25)23-13-15-5-6-18-19(11-15)28-14-27-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,23,25).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide?
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 109086999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).