N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide

C22H27N3O5 — CID 54784113

IUPACN'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H27N3O5/c1-15-6-7-16(2)19(14-15)30-13-5-12-22(3,4)21(27)24-23-20(26)17-8-10-18(11-9-17)25(28)29/h6-11,14H,5,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyCRKNXWXRKWFMPD-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.86
Rot. Bonds8

About N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide

N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide (PubChem CID 54784113) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide
PubChem CID54784113
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H27N3O5/c1-15-6-7-16(2)19(14-15)30-13-5-12-22(3,4)21(27)24-23-20(26)17-8-10-18(11-9-17)25(28)29/h6-11,14H,5,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyCRKNXWXRKWFMPD-UHFFFAOYSA-N
XLogP3.86
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide
CID 54784135
N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 54784136
2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid
CID 141462015
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
5-(2,5-dimethylphenoxy)-N'-hexanoyl-2,2-dimethylpentanehydrazide
CID 54784103
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
CID 54784256
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 118520488

Frequently Asked Questions

What is the IUPAC name of N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide (CID 54784113) is N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide?
The InChIKey is CRKNXWXRKWFMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15-6-7-16(2)19(14-15)30-13-5-12-22(3,4)21(27)24-23-20(26)17-8-10-18(11-9-17)25(28)29/h6-11,14H,5,12-13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide?
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide has a molecular weight of 413.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 54784113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).