6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide

C22H21N3O4 — CID 109158969

IUPAC6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(Nc3ccc4c(c3)OCO4)nc2)c1
InChIInChI=1S/C22H21N3O4/c1-27-18-4-2-3-15(11-18)9-10-23-22(26)16-5-8-21(24-13-16)25-17-6-7-19-20(12-17)29-14-28-19/h2-8,11-13H,9-10,14H2,1H3,(H,23,26)(H,24,25)
InChIKeySMPUSEJIMYWLHQ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.54
Rot. Bonds7

About 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide

6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 109158969) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID109158969
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(Nc3ccc4c(c3)OCO4)nc2)c1
InChIInChI=1S/C22H21N3O4/c1-27-18-4-2-3-15(11-18)9-10-23-22(26)16-5-8-21(24-13-16)25-17-6-7-19-20(12-17)29-14-28-19/h2-8,11-13H,9-10,14H2,1H3,(H,23,26)(H,24,25)
InChIKeySMPUSEJIMYWLHQ-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 109284768
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 1432044
N-[6-(3-methoxyanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113019421
6-(2-methoxyanilino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109158959
6-(3-methoxyanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109160850
6-(benzylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109155485
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 109158733
N-[4-[2-(3-methoxyphenyl)ethylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112983594
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109157207
5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954312
N-[2-(3-methoxyphenyl)ethyl]-2-(4-methylanilino)pyrimidine-5-carboxamide
CID 109260339

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide (CID 109158969) is 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide is COc1cccc(CCNC(=O)c2ccc(Nc3ccc4c(c3)OCO4)nc2)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is SMPUSEJIMYWLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-18-4-2-3-15(11-18)9-10-23-22(26)16-5-8-21(24-13-16)25-17-6-7-19-20(12-17)29-14-28-19/h2-8,11-13H,9-10,14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide?
6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 109158969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).