N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide

C22H28N2O3 — CID 131709106

IUPACN-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide
SMILES[2H]c1c(C(=O)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C)c([2H])c(C([2H])([2H])[2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)/i1D3,2D3,11D,12D,13D
InChIKeyQCAWEPFNJXQPAN-MSLVINFGSA-N
MW377.53 g/mol
LogP4.21
Rot. Bonds5

About N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide

N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide (PubChem CID 131709106) has the molecular formula C22H28N2O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide.

Molecular Properties

Compound NameN-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide
PubChem CID131709106
Molecular FormulaC22H28N2O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC NameN-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide
SMILES[2H]c1c(C(=O)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C)c([2H])c(C([2H])([2H])[2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)/i1D3,2D3,11D,12D,13D
InChIKeyQCAWEPFNJXQPAN-MSLVINFGSA-N
XLogP4.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
N'-tert-butyl-2-iodo-N'-(3-iodo-5-methylbenzoyl)-3-methoxybenzohydrazide
CID 118012187
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-benzoyl-N'-tert-butyl-2-methoxybenzohydrazide
CID 23164410
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 131746789
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 145046567
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 174882016
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103
N'-(3,5-dimethylbenzoyl)-3-methoxy-N',2-dimethylbenzohydrazide
CID 11771754
[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid
CID 145046550
N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide
CID 140887110
N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
CID 140707543

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide?
The IUPAC name of N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide (CID 131709106) is N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide.
What is the SMILES notation for N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide?
The canonical SMILES for N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide is [2H]c1c(C(=O)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C)c([2H])c(C([2H])([2H])[2H])c([2H])c1C([2H])([2H])[2H].
What is the InChIKey of N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide?
The InChIKey is QCAWEPFNJXQPAN-MSLVINFGSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)/i1D3,2D3,11D,12D,13D.
What are the key properties of N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide?
N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide has a molecular weight of 377.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide is sourced from PubChem (CID 131709106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).