4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide

C22H23N3O4 — CID 109082123

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccnc(C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C22H23N3O4/c26-21(25-17-6-7-19-20(13-17)29-14-28-19)16-9-11-23-18(12-16)22(27)24-10-8-15-4-2-1-3-5-15/h4,6-7,9,11-13H,1-3,5,8,10,14H2,(H,24,27)(H,25,26)
InChIKeyPJTKBULIXGFAST-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.68
Rot. Bonds6

About 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide

4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide (PubChem CID 109082123) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide
PubChem CID109082123
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccnc(C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C22H23N3O4/c26-21(25-17-6-7-19-20(13-17)29-14-28-19)16-9-11-23-18(12-16)22(27)24-10-8-15-4-2-1-3-5-15/h4,6-7,9,11-13H,1-3,5,8,10,14H2,(H,24,27)(H,25,26)
InChIKeyPJTKBULIXGFAST-UHFFFAOYSA-N
XLogP3.68
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide
CID 109082107
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenylpyridine-2,4-dicarboxamide
CID 109081989
N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[3-(dimethylamino)propyl]pyridine-2,4-dicarboxamide
CID 109081949
5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
CID 109227479
4-N-(1,3-benzodioxol-5-yl)-2-N-[(2-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109086470
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092867
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109082049
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109092712
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109152763
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxypropyl)pyridine-2,4-dicarboxamide
CID 109082770
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092846

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide (CID 109082123) is 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccnc(C(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide?
The InChIKey is PJTKBULIXGFAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(25-17-6-7-19-20(13-17)29-14-28-19)16-9-11-23-18(12-16)22(27)24-10-8-15-4-2-1-3-5-15/h4,6-7,9,11-13H,1-3,5,8,10,14H2,(H,24,27)(H,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide?
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 109082123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).