N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide

C27H22N6O — CID 16553650

IUPACN-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
SMILESC/C(=N\NC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H22N6O/c1-19(24-16-15-21-7-5-6-10-25(21)17-24)28-30-27(34)23-13-11-20(12-14-23)18-33-31-26(29-32-33)22-8-3-2-4-9-22/h2-17H,18H2,1H3,(H,30,34)/b28-19+
InChIKeyURMPOXXBUDKAFV-TURZUDJPSA-N
MW446.51 g/mol
LogP4.70
Rot. Bonds6

About N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide

N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide (PubChem CID 16553650) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
PubChem CID16553650
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC NameN-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
SMILESC/C(=N\NC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H22N6O/c1-19(24-16-15-21-7-5-6-10-25(21)17-24)28-30-27(34)23-13-11-20(12-14-23)18-33-31-26(29-32-33)22-8-3-2-4-9-22/h2-17H,18H2,1H3,(H,30,34)/b28-19+
InChIKeyURMPOXXBUDKAFV-TURZUDJPSA-N
XLogP4.70
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.70
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)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The IUPAC name of N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide (CID 16553650) is N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide is C/C(=N\NC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The InChIKey is URMPOXXBUDKAFV-TURZUDJPSA-N. The full InChI is InChI=1S/C27H22N6O/c1-19(24-16-15-21-7-5-6-10-25(21)17-24)28-30-27(34)23-13-11-20(12-14-23)18-33-31-26(29-32-33)22-8-3-2-4-9-22/h2-17H,18H2,1H3,(H,30,34)/b28-19+.
What are the key properties of N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide is sourced from PubChem (CID 16553650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).