N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide

C21H20N6O2 — CID 6519575

IUPACN-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
SMILESO=C1CCC/C(=N\NC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C21H20N6O2/c28-19-8-4-7-18(13-19)22-24-21(29)17-11-9-15(10-12-17)14-27-25-20(23-26-27)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,24,29)/b22-18+
InChIKeyBFARDUOHLLOLJW-RELWKKBWSA-N
MW388.43 g/mol
LogP2.62
Rot. Bonds5

About N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide

N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide (PubChem CID 6519575) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
PubChem CID6519575
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
SMILESO=C1CCC/C(=N\NC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C21H20N6O2/c28-19-8-4-7-18(13-19)22-24-21(29)17-11-9-15(10-12-17)14-27-25-20(23-26-27)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,24,29)/b22-18+
InChIKeyBFARDUOHLLOLJW-RELWKKBWSA-N
XLogP2.62
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 3914961
N-[(4-methylcyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 7933017
N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553650
6-oxo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-1H-pyridine-3-carbohydrazide
CID 24541890
N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]naphthalene-2-carbohydrazide
CID 24541843
N-[(Z)-(4-methylphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 7933033
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553645
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 135733998
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553640
3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930
3-(dimethylamino)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541850
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 42995318

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The IUPAC name of N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide (CID 6519575) is N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide is O=C1CCC/C(=N\NC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)C1.
What is the InChIKey of N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The InChIKey is BFARDUOHLLOLJW-RELWKKBWSA-N. The full InChI is InChI=1S/C21H20N6O2/c28-19-8-4-7-18(13-19)22-24-21(29)17-11-9-15(10-12-17)14-27-25-20(23-26-27)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,24,29)/b22-18+.
What are the key properties of N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide has a molecular weight of 388.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-oxocyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide is sourced from PubChem (CID 6519575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).