(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C22H26N2O2 — CID 98476259

IUPAC(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C
InChIInChI=1S/C22H26N2O2/c1-3-26-19-12-11-15-8-4-5-9-16(15)17(19)14-23-24-21(25)20-18-10-6-7-13-22(18,20)2/h4-5,8-9,11-12,14,18,20H,3,6-7,10,13H2,1-2H3,(H,24,25)/b23-14+/t18-,20+,22+/m1/s1
InChIKeyCJLJFZXOYZOGAU-YHMUTIFUSA-N
MW350.46 g/mol
LogP4.51
Rot. Bonds5

About (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98476259) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98476259
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C
InChIInChI=1S/C22H26N2O2/c1-3-26-19-12-11-15-8-4-5-9-16(15)17(19)14-23-24-21(25)20-18-10-6-7-13-22(18,20)2/h4-5,8-9,11-12,14,18,20H,3,6-7,10,13H2,1-2H3,(H,24,25)/b23-14+/t18-,20+,22+/m1/s1
InChIKeyCJLJFZXOYZOGAU-YHMUTIFUSA-N
XLogP4.51
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 126050744
ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 98078976
(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136886703
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxan-2-yl)acetamide
CID 5436158
(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98085800
(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98075300
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171979122
(3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 5437066
(3S,4S)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332671
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 98078960
(1S,6R,7R)-1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 7456517

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98476259) is (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is CCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C.
What is the InChIKey of (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is CJLJFZXOYZOGAU-YHMUTIFUSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-26-19-12-11-15-8-4-5-9-16(15)17(19)14-23-24-21(25)20-18-10-6-7-13-22(18,20)2/h4-5,8-9,11-12,14,18,20H,3,6-7,10,13H2,1-2H3,(H,24,25)/b23-14+/t18-,20+,22+/m1/s1.
What are the key properties of (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98476259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).