3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide

C25H27BrN2O4 — CID 17339571

IUPAC3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C25H27BrN2O4/c1-16(2)12-13-31-23-11-9-20(15-22(23)26)25(30)28-27-24(29)17(3)32-21-10-8-18-6-4-5-7-19(18)14-21/h4-11,14-17H,12-13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyACASGWNBJMVACG-UHFFFAOYSA-N
MW499.41 g/mol
LogP5.26
Rot. Bonds8

About 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide

3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide (PubChem CID 17339571) has the molecular formula C25H27BrN2O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
PubChem CID17339571
Molecular FormulaC25H27BrN2O4
Molecular Weight499.41 g/mol
Exact Mass498.12
IUPAC Name3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C25H27BrN2O4/c1-16(2)12-13-31-23-11-9-20(15-22(23)26)25(30)28-27-24(29)17(3)32-21-10-8-18-6-4-5-7-19(18)14-21/h4-11,14-17H,12-13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyACASGWNBJMVACG-UHFFFAOYSA-N
XLogP5.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.26
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

3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17343235
4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4949643
3-bromo-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 17339553
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356143
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176
3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 17339504
N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
CID 17339516
3-ethoxy-N'-[(2R)-2-naphthalen-2-yloxypropanoyl]benzohydrazide
CID 9294538
3-bromo-4-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 17339336
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 4940220
4-(cyclopropylmethoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
CID 60572558

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide (CID 17339571) is 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide is CC(C)CCOc1ccc(C(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide?
The InChIKey is ACASGWNBJMVACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O4/c1-16(2)12-13-31-23-11-9-20(15-22(23)26)25(30)28-27-24(29)17(3)32-21-10-8-18-6-4-5-7-19(18)14-21/h4-11,14-17H,12-13H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide?
3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide has a molecular weight of 499.41 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide is sourced from PubChem (CID 17339571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).