3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide

C17H25N3O — CID 82752619

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)c(CN2CCC3CCCCC32)c1
InChIInChI=1S/C17H25N3O/c1-21-16-7-6-13(17(18)19)10-14(16)11-20-9-8-12-4-2-3-5-15(12)20/h6-7,10,12,15H,2-5,8-9,11H2,1H3,(H3,18,19)
InChIKeyHKFSZFUDVGGSKZ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.74
Rot. Bonds4

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide (PubChem CID 82752619) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide
PubChem CID82752619
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)c(CN2CCC3CCCCC32)c1
InChIInChI=1S/C17H25N3O/c1-21-16-7-6-13(17(18)19)10-14(16)11-20-9-8-12-4-2-3-5-15(12)20/h6-7,10,12,15H,2-5,8-9,11H2,1H3,(H3,18,19)
InChIKeyHKFSZFUDVGGSKZ-UHFFFAOYSA-N
XLogP2.74
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.74
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-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol
CID 65320149
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline
CID 82750106
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
CID 107208571
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 65320691
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117878
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)pyridine-2-carboximidamide
CID 63880669
5-[(2-ethylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65338983
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678003

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide (CID 82752619) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(OC)c(CN2CCC3CCCCC32)c1.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide?
The InChIKey is HKFSZFUDVGGSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-21-16-7-6-13(17(18)19)10-14(16)11-20-9-8-12-4-2-3-5-15(12)20/h6-7,10,12,15H,2-5,8-9,11H2,1H3,(H3,18,19).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide has a molecular weight of 287.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide is sourced from PubChem (CID 82752619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).