N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine

C18H26N2O2 — CID 173255560

IUPACN-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
SMILESCCN1CCC2(c3cccc(OC)c3)CC(=NO)CCC2C1
InChIInChI=1S/C18H26N2O2/c1-3-20-10-9-18(14-5-4-6-17(11-14)22-2)12-16(19-21)8-7-15(18)13-20/h4-6,11,15,21H,3,7-10,12-13H2,1-2H3
InChIKeyDOMAGTBNOHAEAF-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.29
Rot. Bonds3

About N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine

N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine (PubChem CID 173255560) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
PubChem CID173255560
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC NameN-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
SMILESCCN1CCC2(c3cccc(OC)c3)CC(=NO)CCC2C1
InChIInChI=1S/C18H26N2O2/c1-3-20-10-9-18(14-5-4-6-17(11-14)22-2)12-16(19-21)8-7-15(18)13-20/h4-6,11,15,21H,3,7-10,12-13H2,1-2H3
InChIKeyDOMAGTBNOHAEAF-UHFFFAOYSA-N
XLogP3.29
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754625
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline
CID 18393149
(3R,4S)-1-ethyl-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 18393824
6-ethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 18936223
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol
CID 86754627
(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754617
benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 57160452

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine?
The IUPAC name of N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine (CID 173255560) is N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine.
What is the SMILES notation for N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine?
The canonical SMILES for N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine is CCN1CCC2(c3cccc(OC)c3)CC(=NO)CCC2C1.
What is the InChIKey of N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine?
The InChIKey is DOMAGTBNOHAEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-20-10-9-18(14-5-4-6-17(11-14)22-2)12-16(19-21)8-7-15(18)13-20/h4-6,11,15,21H,3,7-10,12-13H2,1-2H3.
What are the key properties of N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine?
N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine has a molecular weight of 302.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine is sourced from PubChem (CID 173255560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).