N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide

C22H22N4O3 — CID 109171410

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
SMILESCN(C)c1ccc(Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccn2)cc1
InChIInChI=1S/C22H22N4O3/c1-26(2)18-6-4-17(5-7-18)25-21-12-16(9-10-23-21)22(27)24-13-15-3-8-19-20(11-15)29-14-28-19/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyBXMMYLHLQPNPJR-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.55
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide (PubChem CID 109171410) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
PubChem CID109171410
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
SMILESCN(C)c1ccc(Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccn2)cc1
InChIInChI=1S/C22H22N4O3/c1-26(2)18-6-4-17(5-7-18)25-21-12-16(9-10-23-21)22(27)24-13-15-3-8-19-20(11-15)29-14-28-19/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyBXMMYLHLQPNPJR-UHFFFAOYSA-N
XLogP3.55
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109170914
2-[4-(dimethylamino)anilino]-N-[(3-methylphenyl)methyl]pyridine-4-carboxamide
CID 109169807
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169974
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109171367
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide
CID 109171416
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
2-(1,3-benzodioxol-5-ylmethylamino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 109171446
N-(1,3-benzodioxol-5-ylmethyl)-2-[(dimethylcarbamoylamino)methyl]pyridine-4-carboxamide
CID 112522065
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
CID 109171482
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide
CID 109173834

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide (CID 109171410) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide is CN(C)c1ccc(Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide?
The InChIKey is BXMMYLHLQPNPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26(2)18-6-4-17(5-7-18)25-21-12-16(9-10-23-21)22(27)24-13-15-3-8-19-20(11-15)29-14-28-19/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide is sourced from PubChem (CID 109171410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).