N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide

C21H22N2O2 — CID 5409624

IUPACN-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide
SMILESCC1(C)CC(=O)C/C(=N/NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H22N2O2/c1-21(2)13-18(12-19(24)14-21)22-23-20(25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,23,25)/b22-18-
InChIKeyBKHPNBVBEOHKGR-PYCFMQQDSA-N
MW334.42 g/mol
LogP4.22
Rot. Bonds3

About N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide

N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide (PubChem CID 5409624) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide
PubChem CID5409624
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide
SMILESCC1(C)CC(=O)C/C(=N/NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H22N2O2/c1-21(2)13-18(12-19(24)14-21)22-23-20(25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,23,25)/b22-18-
InChIKeyBKHPNBVBEOHKGR-PYCFMQQDSA-N
XLogP4.22
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide?
The IUPAC name of N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide (CID 5409624) is N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide.
What is the SMILES notation for N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide?
The canonical SMILES for N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide is CC1(C)CC(=O)C/C(=N/NC(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide?
The InChIKey is BKHPNBVBEOHKGR-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2)13-18(12-19(24)14-21)22-23-20(25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,23,25)/b22-18-.
What are the key properties of N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide?
N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide has a molecular weight of 334.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-4-phenylbenzamide is sourced from PubChem (CID 5409624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).