N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide

C27H26N6O3 — CID 24541975

IUPACN'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c1
InChIInChI=1S/C27H26N6O3/c1-18-8-9-19(2)23(16-18)24(34)14-15-25(35)28-30-27(36)22-12-10-20(11-13-22)17-33-31-26(29-32-33)21-6-4-3-5-7-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,35)(H,30,36)
InChIKeyQEOCSSHINBWQMJ-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.43
Rot. Bonds8

About N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide

N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide (PubChem CID 24541975) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
PubChem CID24541975
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC NameN'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c1
InChIInChI=1S/C27H26N6O3/c1-18-8-9-19(2)23(16-18)24(34)14-15-25(35)28-30-27(36)22-12-10-20(11-13-22)17-33-31-26(29-32-33)21-6-4-3-5-7-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,35)(H,30,36)
InChIKeyQEOCSSHINBWQMJ-UHFFFAOYSA-N
XLogP3.43
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(3-chloro-4-methylphenyl)propanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 24586128
3,4-dimethyl-N-[2-oxo-2-[2-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]hydrazinyl]ethyl]benzamide
CID 24541956
N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]naphthalene-2-carbohydrazide
CID 24541843
3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 27709841
3-(methoxymethyl)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541935
1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea
CID 8626706
3-(dimethylamino)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541850
2,3-dichloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541848
5-bromo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]pyridine-3-carbohydrazide
CID 27709879
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 55376043
2-ethylsulfanyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24658106

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The IUPAC name of N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide (CID 24541975) is N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The canonical SMILES for N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide is Cc1ccc(C)c(C(=O)CCC(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c1.
What is the InChIKey of N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The InChIKey is QEOCSSHINBWQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-18-8-9-19(2)23(16-18)24(34)14-15-25(35)28-30-27(36)22-12-10-20(11-13-22)17-33-31-26(29-32-33)21-6-4-3-5-7-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,35)(H,30,36).
What are the key properties of N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide has a molecular weight of 482.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide is sourced from PubChem (CID 24541975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).