N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide

C20H21BrN2O3 — CID 9154806

IUPACN'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H21BrN2O3/c1-13(26-18-8-4-7-17(21)12-18)19(24)22-23-20(25)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-13H,2-3,5-6H2,1H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyJUHZBJUPQVLELA-ZDUSSCGKSA-N
MW417.30 g/mol
LogP3.56
Rot. Bonds4

About N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide

N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide (PubChem CID 9154806) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
PubChem CID9154806
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H21BrN2O3/c1-13(26-18-8-4-7-17(21)12-18)19(24)22-23-20(25)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-13H,2-3,5-6H2,1H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyJUHZBJUPQVLELA-ZDUSSCGKSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.56
H-Bond Donors ≤ 52
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'-[2-(3-bromophenoxy)propanoyl]-3-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 46656819
N'-[2-(3-bromophenoxy)propanoyl]-3,4-difluorobenzohydrazide
CID 51192759
N'-[2-(3-bromophenoxy)propanoyl]-4-propan-2-ylsulfanylbenzohydrazide
CID 55821696
N'-[2-(3-bromophenoxy)propanoyl]-3-(difluoromethoxy)-4-methoxybenzohydrazide
CID 55738119
N'-[2-(3-bromophenoxy)propanoyl]-3-pyrrol-1-ylbenzohydrazide
CID 55406624
methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate
CID 55788990
N'-[(2R)-2-(3-bromophenoxy)propanoyl]-2,4-dimethylbenzohydrazide
CID 25485792
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N'-[2-(3-bromophenoxy)propanoyl]-1,2,3,4-tetrahydronaphthalene-1-carbohydrazide
CID 46556773
N'-[2-(3-bromophenoxy)propanoyl]-2-fluorobenzohydrazide
CID 51161486
N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55347885
5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide
CID 55364613

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide?
The IUPAC name of N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide (CID 9154806) is N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide.
What is the SMILES notation for N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide?
The canonical SMILES for N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide is C[C@H](Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide?
The InChIKey is JUHZBJUPQVLELA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-13(26-18-8-4-7-17(21)12-18)19(24)22-23-20(25)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-13H,2-3,5-6H2,1H3,(H,22,24)(H,23,25)/t13-/m0/s1.
What are the key properties of N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide?
N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide has a molecular weight of 417.30 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide is sourced from PubChem (CID 9154806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).