5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide

C22H21N3O4 — CID 109234698

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C22H21N3O4/c1-2-27-19-6-4-17(5-7-19)25-22(26)16-10-18(13-23-12-16)24-11-15-3-8-20-21(9-15)29-14-28-20/h3-10,12-13,24H,2,11,14H2,1H3,(H,25,26)
InChIKeyNRLFVNWCXOSGQP-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.07
Rot. Bonds7

About 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide

5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide (PubChem CID 109234698) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
PubChem CID109234698
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C22H21N3O4/c1-2-27-19-6-4-17(5-7-19)25-22(26)16-10-18(13-23-12-16)24-11-15-3-8-20-21(9-15)29-14-28-20/h3-10,12-13,24H,2,11,14H2,1H3,(H,25,26)
InChIKeyNRLFVNWCXOSGQP-UHFFFAOYSA-N
XLogP4.07
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]pyridine-3-carboxamide
CID 112982804
5-(1,3-benzodioxol-5-ylmethylamino)-N-(2-chlorophenyl)pyridine-3-carboxamide
CID 109234686
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
5-[(4-chlorophenyl)methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109234149
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
N-(1,3-benzodioxol-5-yl)-5-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 109229419
5-bromo-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 835761
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658
5-(4-ethoxyanilino)-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 109245293

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide (CID 109234698) is 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide is CCOc1ccc(NC(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide?
The InChIKey is NRLFVNWCXOSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-27-19-6-4-17(5-7-19)25-22(26)16-10-18(13-23-12-16)24-11-15-3-8-20-21(9-15)29-14-28-20/h3-10,12-13,24H,2,11,14H2,1H3,(H,25,26).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide?
5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 109234698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).