N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide

C25H28N2O2 — CID 8518027

IUPACN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C3/C[C@H]4C=CC[C@H]34)cc2)cc1
InChIInChI=1S/C25H28N2O2/c1-25(2,3)20-11-13-21(14-12-20)29-16-17-7-9-18(10-8-17)24(28)27-26-23-15-19-5-4-6-22(19)23/h4-5,7-14,19,22H,6,15-16H2,1-3H3,(H,27,28)/b26-23-/t19-,22+/m1/s1
InChIKeyWSABZERMVVQKGJ-QIQDNZLUSA-N
MW388.51 g/mol
LogP5.24
Rot. Bonds5

About N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide

N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide (PubChem CID 8518027) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide
PubChem CID8518027
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C3/C[C@H]4C=CC[C@H]34)cc2)cc1
InChIInChI=1S/C25H28N2O2/c1-25(2,3)20-11-13-21(14-12-20)29-16-17-7-9-18(10-8-17)24(28)27-26-23-15-19-5-4-6-22(19)23/h4-5,7-14,19,22H,6,15-16H2,1-3H3,(H,27,28)/b26-23-/t19-,22+/m1/s1
InChIKeyWSABZERMVVQKGJ-QIQDNZLUSA-N
XLogP5.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-chlorophenoxy)methyl]benzamide
CID 9408998
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 7957907
N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-methoxybenzamide
CID 7115296
N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-4-(phenoxymethyl)benzamide
CID 3321972
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-(phenoxymethyl)benzamide
CID 7435049
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-tert-butylbenzenesulfonamide
CID 52613203
4-[(4-tert-butylphenoxy)methyl]-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 112767636
N-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-4-(phenoxymethyl)benzamide
CID 8518251
4-[(4-chlorophenyl)methoxy]-N-(cyclododecylideneamino)benzamide
CID 162787095
4-[(4-tert-butylphenoxy)methyl]-N-(1-hydroxybutan-2-yl)benzamide
CID 112771460
N-(cyclododecylideneamino)-4-(phenoxymethyl)benzamide
CID 4225123
4-[(4-tert-butylphenoxy)methyl]-N-[1-(2-fluorophenyl)ethylideneamino]benzamide
CID 4240116

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide?
The IUPAC name of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide (CID 8518027) is N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C3/C[C@H]4C=CC[C@H]34)cc2)cc1.
What is the InChIKey of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide?
The InChIKey is WSABZERMVVQKGJ-QIQDNZLUSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-25(2,3)20-11-13-21(14-12-20)29-16-17-7-9-18(10-8-17)24(28)27-26-23-15-19-5-4-6-22(19)23/h4-5,7-14,19,22H,6,15-16H2,1-3H3,(H,27,28)/b26-23-/t19-,22+/m1/s1.
What are the key properties of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide?
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide has a molecular weight of 388.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide is sourced from PubChem (CID 8518027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).