2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide

C26H28N4O3 — CID 117082360

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1ccnc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H28N4O3/c31-26(29-22-9-12-30(13-10-22)17-19-4-2-1-3-5-19)21-8-11-27-25(15-21)28-16-20-6-7-23-24(14-20)33-18-32-23/h1-8,11,14-15,22H,9-10,12-13,16-18H2,(H,27,28)(H,29,31)
InChIKeyZVCRPBKQJAZXDW-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.82
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide (PubChem CID 117082360) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
PubChem CID117082360
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1ccnc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H28N4O3/c31-26(29-22-9-12-30(13-10-22)17-19-4-2-1-3-5-19)21-8-11-27-25(15-21)28-16-20-6-7-23-24(14-20)33-18-32-23/h1-8,11,14-15,22H,9-10,12-13,16-18H2,(H,27,28)(H,29,31)
InChIKeyZVCRPBKQJAZXDW-UHFFFAOYSA-N
XLogP3.82
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
CID 109171482
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445053
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170790
2-(1,3-benzodioxol-5-ylmethylamino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 109171446
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169974
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-dimethylphenyl)pyridine-4-carboxamide
CID 109171451
2-(3-acetylphenyl)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
CID 117092468
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
2-[(1-benzylpiperidin-4-yl)amino]-N-(2-phenoxyethyl)pyridine-4-carboxamide
CID 117086090

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide (CID 117082360) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1ccnc(NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide?
The InChIKey is ZVCRPBKQJAZXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-26(29-22-9-12-30(13-10-22)17-19-4-2-1-3-5-19)21-8-11-27-25(15-21)28-16-20-6-7-23-24(14-20)33-18-32-23/h1-8,11,14-15,22H,9-10,12-13,16-18H2,(H,27,28)(H,29,31).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 117082360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).