N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide

C22H27N3O4 — CID 67935756

IUPACN-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide
SMILESCCCCN(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-5-6-15-24(21(27)18-9-7-8-10-19(18)25(28)29)23-20(26)16-11-13-17(14-12-16)22(2,3)4/h7-14H,5-6,15H2,1-4H3,(H,23,26)
InChIKeyIGBVRSAILVDTPF-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.48
Rot. Bonds6

About N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide

N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide (PubChem CID 67935756) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide
PubChem CID67935756
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide
SMILESCCCCN(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-5-6-15-24(21(27)18-9-7-8-10-19(18)25(28)29)23-20(26)16-11-13-17(14-12-16)22(2,3)4/h7-14H,5-6,15H2,1-4H3,(H,23,26)
InChIKeyIGBVRSAILVDTPF-UHFFFAOYSA-N
XLogP4.48
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-N-tert-butyl-2-nitrobenzohydrazide
CID 14626553
N-tert-butyl-N'-[4-(2-methylpropyl)benzoyl]-2-nitrobenzohydrazide
CID 57243367
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
N'-benzoyl-N-butyl-4-formylbenzohydrazide
CID 154230416
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide
CID 69058832
N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride
CID 70295139
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide?
The IUPAC name of N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide (CID 67935756) is N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide.
What is the SMILES notation for N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide?
The canonical SMILES for N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide is CCCCN(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide?
The InChIKey is IGBVRSAILVDTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-6-15-24(21(27)18-9-7-8-10-19(18)25(28)29)23-20(26)16-11-13-17(14-12-16)22(2,3)4/h7-14H,5-6,15H2,1-4H3,(H,23,26).
What are the key properties of N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide?
N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide has a molecular weight of 397.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(4-tert-butylbenzoyl)-2-nitrobenzohydrazide is sourced from PubChem (CID 67935756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).