(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C23H25ClN2O2 — CID 126050271

IUPAC(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H25ClN2O2/c1-23-12-3-2-7-20(23)21(23)22(27)26-25-14-17-5-4-6-19(13-17)28-15-16-8-10-18(24)11-9-16/h4-6,8-11,13-14,20-21H,2-3,7,12,15H2,1H3,(H,26,27)/b25-14-/t20-,21-,23+/m1/s1
InChIKeyAWLRGLYZXJJGHM-FDAKYCNCSA-N
MW396.92 g/mol
LogP5.20
Rot. Bonds6

About (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 126050271) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID126050271
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H25ClN2O2/c1-23-12-3-2-7-20(23)21(23)22(27)26-25-14-17-5-4-6-19(13-17)28-15-16-8-10-18(24)11-9-16/h4-6,8-11,13-14,20-21H,2-3,7,12,15H2,1H3,(H,26,27)/b25-14-/t20-,21-,23+/m1/s1
InChIKeyAWLRGLYZXJJGHM-FDAKYCNCSA-N
XLogP5.20
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.20
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,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 126060333
(1S,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763643
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 91970177
(1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 126053516
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
N-[(3-phenylmethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 922326
2-[4-[(Z)-[[(1R,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 40932753
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenoxyacetamide
CID 4673369
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-fluorobenzamide
CID 6046862

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 126050271) is (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is AWLRGLYZXJJGHM-FDAKYCNCSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-23-12-3-2-7-20(23)21(23)22(27)26-25-14-17-5-4-6-19(13-17)28-15-16-8-10-18(24)11-9-16/h4-6,8-11,13-14,20-21H,2-3,7,12,15H2,1H3,(H,26,27)/b25-14-/t20-,21-,23+/m1/s1.
What are the key properties of (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 126050271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).