2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide

C17H25N3O — CID 102726594

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)cc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25N3O/c1-21-13-8-9-14(17(18)19)16(11-13)20-10-4-6-12-5-2-3-7-15(12)20/h8-9,11-12,15H,2-7,10H2,1H3,(H3,18,19)/t12-,15-/m1/s1
InChIKeyRCHJFABMNPDGKH-IUODEOHRSA-N
MW287.41 g/mol
LogP3.14
Rot. Bonds3

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide (PubChem CID 102726594) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide
PubChem CID102726594
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)cc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25N3O/c1-21-13-8-9-14(17(18)19)16(11-13)20-10-4-6-12-5-2-3-7-15(12)20/h8-9,11-12,15H,2-7,10H2,1H3,(H3,18,19)/t12-,15-/m1/s1
InChIKeyRCHJFABMNPDGKH-IUODEOHRSA-N
XLogP3.14
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.14
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

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305590
4-methoxy-2-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81302848
2-[2-(hydroxymethyl)piperidin-1-yl]-4-methoxybenzenecarboximidamide
CID 81303122
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-methoxybenzenecarboximidamide
CID 81302532
2-[2-(2-hydroxyethyl)piperidin-1-yl]-4-methoxybenzenecarboximidamide
CID 81303118
[2-(2-cyclopentylpyrrolidin-1-yl)-4-methoxyphenyl]methanamine
CID 81298987
4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 81299929
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-methylbenzenecarbothioamide
CID 62302263
2-(4-tert-butylpiperazin-1-yl)-4-methoxybenzenecarboximidamide
CID 81300125
2-(4,4-diethylpiperidin-1-yl)-4-methoxybenzenecarboximidamide
CID 81299371
4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 114904446
2-cyclohexylsulfanyl-4-methoxybenzenecarboximidamide
CID 81302879

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide (CID 102726594) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(OC)cc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide?
The InChIKey is RCHJFABMNPDGKH-IUODEOHRSA-N. The full InChI is InChI=1S/C17H25N3O/c1-21-13-8-9-14(17(18)19)16(11-13)20-10-4-6-12-5-2-3-7-15(12)20/h8-9,11-12,15H,2-7,10H2,1H3,(H3,18,19)/t12-,15-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide has a molecular weight of 287.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide is sourced from PubChem (CID 102726594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).