N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide

C18H18N6O — CID 6218761

IUPACN-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C18H18N6O/c1-13(2)15-5-3-14(4-6-15)11-19-21-18(25)16-7-9-17(10-8-16)24-12-20-22-23-24/h3-13H,1-2H3,(H,21,25)/b19-11+
InChIKeyUVQSJCVSCCIYOU-YBFXNURJSA-N
MW334.38 g/mol
LogP2.55
Rot. Bonds5

About N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide

N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide (PubChem CID 6218761) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
PubChem CID6218761
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC NameN-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C18H18N6O/c1-13(2)15-5-3-14(4-6-15)11-19-21-18(25)16-7-9-17(10-8-16)24-12-20-22-23-24/h3-13H,1-2H3,(H,21,25)/b19-11+
InChIKeyUVQSJCVSCCIYOU-YBFXNURJSA-N
XLogP2.55
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide (CID 6218761) is N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide is CC(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The InChIKey is UVQSJCVSCCIYOU-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N6O/c1-13(2)15-5-3-14(4-6-15)11-19-21-18(25)16-7-9-17(10-8-16)24-12-20-22-23-24/h3-13H,1-2H3,(H,21,25)/b19-11+.
What are the key properties of N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide has a molecular weight of 334.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 6218761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).