N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide

C23H29BrN2O4 — CID 4928809

IUPACN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide
SMILESCCC(Oc1cccc(C)c1)C(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C23H29BrN2O4/c1-6-19(30-17-9-7-8-15(2)12-17)22(28)26-25-21(27)14-29-20-11-10-16(13-18(20)24)23(3,4)5/h7-13,19H,6,14H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyMDZYAXCXGRBMHS-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.44
Rot. Bonds7

About N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide (PubChem CID 4928809) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide
PubChem CID4928809
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide
SMILESCCC(Oc1cccc(C)c1)C(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C23H29BrN2O4/c1-6-19(30-17-9-7-8-15(2)12-17)22(28)26-25-21(27)14-29-20-11-10-16(13-18(20)24)23(3,4)5/h7-13,19H,6,14H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyMDZYAXCXGRBMHS-UHFFFAOYSA-N
XLogP4.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-methylphenoxy)butanehydrazide
CID 4950294
N'-[2-(2,4-dimethylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide
CID 4928664
N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-2-(3-methylphenoxy)butanehydrazide
CID 4928719
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-phenoxypropanehydrazide
CID 4940151
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 4943032
(2R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-2-phenoxybutanehydrazide
CID 40623782
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 4922470
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141442
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17350309
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150251

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide?
The IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide (CID 4928809) is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide is CCC(Oc1cccc(C)c1)C(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide?
The InChIKey is MDZYAXCXGRBMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-6-19(30-17-9-7-8-15(2)12-17)22(28)26-25-21(27)14-29-20-11-10-16(13-18(20)24)23(3,4)5/h7-13,19H,6,14H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide?
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide has a molecular weight of 477.40 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(3-methylphenoxy)butanehydrazide is sourced from PubChem (CID 4928809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).