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

C18H21N3O4 — CID 109206048

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
SMILESCOCCCNC(=O)c1cc(NCc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C18H21N3O4/c1-23-8-2-6-20-18(22)15-10-14(5-7-19-15)21-11-13-3-4-16-17(9-13)25-12-24-16/h3-5,7,9-10H,2,6,8,11-12H2,1H3,(H,19,21)(H,20,22)
InChIKeyOXUIPRQSVKJIHX-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.19
Rot. Bonds8

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

4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide (PubChem CID 109206048) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
PubChem CID109206048
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
SMILESCOCCCNC(=O)c1cc(NCc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C18H21N3O4/c1-23-8-2-6-20-18(22)15-10-14(5-7-19-15)21-11-13-3-4-16-17(9-13)25-12-24-16/h3-5,7,9-10H,2,6,8,11-12H2,1H3,(H,19,21)(H,20,22)
InChIKeyOXUIPRQSVKJIHX-UHFFFAOYSA-N
XLogP2.19
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109212418
N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109212344
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276045
N-(4-acetylphenyl)-4-(1,3-benzodioxol-5-ylmethylamino)pyridine-2-carboxamide
CID 109212473
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109212347
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109211697
4-(furan-2-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206035
4-(1,3-benzodioxol-5-ylmethylamino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109206751
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)pyridine-2-carboxamide
CID 109212459
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973
N-(3-methoxypropyl)-4-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109206050
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide (CID 109206048) is 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide is COCCCNC(=O)c1cc(NCc2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide?
The InChIKey is OXUIPRQSVKJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-23-8-2-6-20-18(22)15-10-14(5-7-19-15)21-11-13-3-4-16-17(9-13)25-12-24-16/h3-5,7,9-10H,2,6,8,11-12H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide is sourced from PubChem (CID 109206048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).