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

C21H23N3O3 — CID 109227479

IUPAC5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cncc(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H23N3O3/c25-21(23-9-8-15-4-2-1-3-5-15)16-10-18(13-22-12-16)24-17-6-7-19-20(11-17)27-14-26-19/h4,6-7,10-13,24H,1-3,5,8-9,14H2,(H,23,25)
InChIKeyHJJTXHHJCLQPKU-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.17
Rot. Bonds6

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

5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 109227479) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
PubChem CID109227479
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cncc(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H23N3O3/c25-21(23-9-8-15-4-2-1-3-5-15)16-10-18(13-22-12-16)24-17-6-7-19-20(11-17)27-14-26-19/h4,6-7,10-13,24H,1-3,5,8-9,14H2,(H,23,25)
InChIKeyHJJTXHHJCLQPKU-UHFFFAOYSA-N
XLogP4.17
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)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

N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109227480
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
N-[2-(cyclohexen-1-yl)ethyl]-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 109223365
N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide
CID 109082123
5-(1,3-benzodioxol-5-ylamino)-N-cycloheptylpyridine-3-carboxamide
CID 109239565
5-(1,3-benzodioxol-5-ylamino)-N-cyclohexylpyridine-3-carboxamide
CID 109226786
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109227465
N-[2-(cyclohexen-1-yl)ethyl]-5-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109227375
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,4-dimethylphenyl)pyridine-3,5-dicarboxamide
CID 109103349
N-[2-(cyclohexen-1-yl)ethyl]-5-(pentylamino)pyridine-3-carboxamide
CID 109227417

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide (CID 109227479) is 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide is O=C(NCCC1=CCCCC1)c1cncc(Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is HJJTXHHJCLQPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(23-9-8-15-4-2-1-3-5-15)16-10-18(13-22-12-16)24-17-6-7-19-20(11-17)27-14-26-19/h4,6-7,10-13,24H,1-3,5,8-9,14H2,(H,23,25).
What are the key properties of 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide?
5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 109227479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).