(1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

C25H29NO2 — CID 134991844

IUPAC(1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCOc1ccc(C=C2/C(=N\c3ccc(OC)cc3)[C@]3(C)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C25H29NO2/c1-24(2)22-14-15-25(24,3)23(26-18-8-12-20(28-5)13-9-18)21(22)16-17-6-10-19(27-4)11-7-17/h6-13,16,22H,14-15H2,1-5H3/b21-16?,26-23+/t22-,25+/m1/s1
InChIKeyGYPFNRPVYUHEPR-FNITZYQRSA-N
MW375.51 g/mol
LogP6.32
Rot. Bonds4

About (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

(1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 134991844) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID134991844
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCOc1ccc(C=C2/C(=N\c3ccc(OC)cc3)[C@]3(C)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C25H29NO2/c1-24(2)22-14-15-25(24,3)23(26-18-8-12-20(28-5)13-9-18)21(22)16-17-6-10-19(27-4)11-7-17/h6-13,16,22H,14-15H2,1-5H3/b21-16?,26-23+/t22-,25+/m1/s1
InChIKeyGYPFNRPVYUHEPR-FNITZYQRSA-N
XLogP6.32
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
CID 54502070
(Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine
CID 10273732
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54451397
(1R,4S)-1,7,7-trimethyl-2-N,3-N-diphenylbicyclo[2.2.1]heptane-2,3-diimine
CID 11273162
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734
[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 134100742
[(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate
CID 42695195
trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 50935404
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (CID 134991844) is (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is COc1ccc(C=C2/C(=N\c3ccc(OC)cc3)[C@]3(C)CC[C@H]2C3(C)C)cc1.
What is the InChIKey of (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is GYPFNRPVYUHEPR-FNITZYQRSA-N. The full InChI is InChI=1S/C25H29NO2/c1-24(2)22-14-15-25(24,3)23(26-18-8-12-20(28-5)13-9-18)21(22)16-17-6-10-19(27-4)11-7-17/h6-13,16,22H,14-15H2,1-5H3/b21-16?,26-23+/t22-,25+/m1/s1.
What are the key properties of (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
(1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 375.51 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 134991844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).