4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide

C22H35BrN2O4 — CID 90408011

IUPAC4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide
SMILESCCC(NNC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(C)(C)C
InChIInChI=1S/C22H35BrN2O4/c1-6-18(22(3,4)5)24-25-21(26)16-10-11-17(23)20(15(16)2)29-14-13-28-19-9-7-8-12-27-19/h10-11,18-19,24H,6-9,12-14H2,1-5H3,(H,25,26)
InChIKeyKCISGZVLUMOMDV-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.74
Rot. Bonds9

About 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide

4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide (PubChem CID 90408011) has the molecular formula C22H35BrN2O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide
PubChem CID90408011
Molecular FormulaC22H35BrN2O4
Molecular Weight471.44 g/mol
Exact Mass470.18
IUPAC Name4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide
SMILESCCC(NNC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(C)(C)C
InChIInChI=1S/C22H35BrN2O4/c1-6-18(22(3,4)5)24-25-21(26)16-10-11-17(23)20(15(16)2)29-14-13-28-19-9-7-8-12-27-19/h10-11,18-19,24H,6-9,12-14H2,1-5H3,(H,25,26)
InChIKeyKCISGZVLUMOMDV-UHFFFAOYSA-N
XLogP4.74
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 159076338
4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 118496621
CID 158592181
CID 158592181
methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate
CID 90411718
methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177167876
2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
CID 122573168
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide?
The IUPAC name of 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide (CID 90408011) is 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide?
The canonical SMILES for 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide is CCC(NNC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(C)(C)C.
What is the InChIKey of 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide?
The InChIKey is KCISGZVLUMOMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN2O4/c1-6-18(22(3,4)5)24-25-21(26)16-10-11-17(23)20(15(16)2)29-14-13-28-19-9-7-8-12-27-19/h10-11,18-19,24H,6-9,12-14H2,1-5H3,(H,25,26).
What are the key properties of 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide?
4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide has a molecular weight of 471.44 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide is sourced from PubChem (CID 90408011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).