N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide

C22H25N3O3 — CID 109227480

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cncc(Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H25N3O3/c26-22(24-9-8-16-4-2-1-3-5-16)17-12-19(15-23-14-17)25-18-6-7-20-21(13-18)28-11-10-27-20/h4,6-7,12-15,25H,1-3,5,8-11H2,(H,24,26)
InChIKeyMKVRMVYXFLXQSE-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.22
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide (PubChem CID 109227480) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
PubChem CID109227480
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cncc(Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H25N3O3/c26-22(24-9-8-16-4-2-1-3-5-16)17-12-19(15-23-14-17)25-18-6-7-20-21(13-18)28-11-10-27-20/h4,6-7,12-15,25H,1-3,5,8-11H2,(H,24,26)
InChIKeyMKVRMVYXFLXQSE-UHFFFAOYSA-N
XLogP4.22
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.22
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

5-(1,3-benzodioxol-5-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
CID 109227479
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
N-[2-(cyclohexen-1-yl)ethyl]-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 109223365
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109227465
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
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3523210
N-[2-(cyclohexen-1-yl)ethyl]-5-(2-methoxy-5-methylanilino)pyridine-3-carboxamide
CID 109227459
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109152763
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101725
N-[2-(cyclohexen-1-yl)ethyl]-5-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109227375
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide (CID 109227480) is N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide is O=C(NCCC1=CCCCC1)c1cncc(Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The InChIKey is MKVRMVYXFLXQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-22(24-9-8-16-4-2-1-3-5-16)17-12-19(15-23-14-17)25-18-6-7-20-21(13-18)28-11-10-27-20/h4,6-7,12-15,25H,1-3,5,8-11H2,(H,24,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 109227480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).