3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide

C17H26N4 — CID 81198749

IUPAC3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC3C(CCCN3C)C2)c1
InChIInChI=1S/C17H26N4/c1-20-8-3-6-15-12-21(9-7-16(15)20)11-13-4-2-5-14(10-13)17(18)19/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3,(H3,18,19)
InChIKeyYMDNVNRWGIWGBM-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.89
Rot. Bonds3

About 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide

3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide (PubChem CID 81198749) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
PubChem CID81198749
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC3C(CCCN3C)C2)c1
InChIInChI=1S/C17H26N4/c1-20-8-3-6-15-12-21(9-7-16(15)20)11-13-4-2-5-14(10-13)17(18)19/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3,(H3,18,19)
InChIKeyYMDNVNRWGIWGBM-UHFFFAOYSA-N
XLogP1.89
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 63610928
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline
CID 81199147
[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199131
3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 63158889
N-methyl-1-[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 81194985
1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol
CID 81199297
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 61434714
2-[2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]ethanamine
CID 81200394
[3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 114478897
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide
CID 81199502

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide (CID 81198749) is 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CCC3C(CCCN3C)C2)c1.
What is the InChIKey of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide?
The InChIKey is YMDNVNRWGIWGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-20-8-3-6-15-12-21(9-7-16(15)20)11-13-4-2-5-14(10-13)17(18)19/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3,(H3,18,19).
What are the key properties of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide?
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide has a molecular weight of 286.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 81198749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).