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

C21H17N3O5 — CID 109171482

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccnc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H17N3O5/c25-21(24-15-2-4-17-19(9-15)29-12-27-17)14-5-6-22-20(8-14)23-10-13-1-3-16-18(7-13)28-11-26-16/h1-9H,10-12H2,(H,22,23)(H,24,25)
InChIKeyBKXQKLWQCQQHKM-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.40
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide (PubChem CID 109171482) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
PubChem CID109171482
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccnc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H17N3O5/c25-21(24-15-2-4-17-19(9-15)29-12-27-17)14-5-6-22-20(8-14)23-10-13-1-3-16-18(7-13)28-11-26-16/h1-9H,10-12H2,(H,22,23)(H,24,25)
InChIKeyBKXQKLWQCQQHKM-UHFFFAOYSA-N
XLogP3.40
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-dimethylphenyl)pyridine-4-carboxamide
CID 109171451
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide
CID 109171471
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyridine-4-carboxamide
CID 109171488
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474
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
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171786
2-(1,3-benzodioxol-5-ylmethylamino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 109171446
2-(1,3-benzodioxol-5-ylmethylamino)-N,N-dipropylpyridine-4-carboxamide
CID 109171441
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170790

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide (CID 109171482) is N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccnc(NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide?
The InChIKey is BKXQKLWQCQQHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c25-21(24-15-2-4-17-19(9-15)29-12-27-17)14-5-6-22-20(8-14)23-10-13-1-3-16-18(7-13)28-11-26-16/h1-9H,10-12H2,(H,22,23)(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide is sourced from PubChem (CID 109171482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).