(1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

C17H22N2O — CID 98068928

IUPAC(1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESC/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1ccccc1
InChIInChI=1S/C17H22N2O/c1-12(13-8-4-3-5-9-13)18-19-16(20)15-14-10-6-7-11-17(14,15)2/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H,19,20)/b18-12-/t14-,15+,17+/m1/s1
InChIKeyDKRWRDYTHLLZCM-UFAXCYLOSA-N
MW270.38 g/mol
LogP3.35
Rot. Bonds3

About (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98068928) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98068928
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESC/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1ccccc1
InChIInChI=1S/C17H22N2O/c1-12(13-8-4-3-5-9-13)18-19-16(20)15-14-10-6-7-11-17(14,15)2/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H,19,20)/b18-12-/t14-,15+,17+/m1/s1
InChIKeyDKRWRDYTHLLZCM-UFAXCYLOSA-N
XLogP3.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98084880
(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98198110
(1S,6R,7S)-1-methyl-N-[(Z)-1-thiophen-2-ylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98093244
(1S,6S,7R)-1-methyl-N-[(Z)-1-thiophen-2-ylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 7276310
(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136829066
(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98068940
N-[(Z)-1-phenylethylideneamino]cyclopropanecarboxamide
CID 5420065
(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98085800
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(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)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (CID 98068928) is (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is C/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1ccccc1.
What is the InChIKey of (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is DKRWRDYTHLLZCM-UFAXCYLOSA-N. The full InChI is InChI=1S/C17H22N2O/c1-12(13-8-4-3-5-9-13)18-19-16(20)15-14-10-6-7-11-17(14,15)2/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H,19,20)/b18-12-/t14-,15+,17+/m1/s1.
What are the key properties of (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 270.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).