3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide

C18H17BrN6O4 — CID 4850329

IUPAC3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide
SMILESCCOc1c(Br)cc(C(=O)NNC(=O)c2cccc(-n3cnnn3)c2)cc1OC
InChIInChI=1S/C18H17BrN6O4/c1-3-29-16-14(19)8-12(9-15(16)28-2)18(27)22-21-17(26)11-5-4-6-13(7-11)25-10-20-23-24-25/h4-10H,3H2,1-2H3,(H,21,26)(H,22,27)
InChIKeySFJYJTWDBIQEQH-UHFFFAOYSA-N
MW461.28 g/mol
LogP1.91
Rot. Bonds6

About 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide

3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide (PubChem CID 4850329) has the molecular formula C18H17BrN6O4 and a molecular weight of 461.28 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide
PubChem CID4850329
Molecular FormulaC18H17BrN6O4
Molecular Weight461.28 g/mol
Exact Mass460.05
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide
SMILESCCOc1c(Br)cc(C(=O)NNC(=O)c2cccc(-n3cnnn3)c2)cc1OC
InChIInChI=1S/C18H17BrN6O4/c1-3-29-16-14(19)8-12(9-15(16)28-2)18(27)22-21-17(26)11-5-4-6-13(7-11)25-10-20-23-24-25/h4-10H,3H2,1-2H3,(H,21,26)(H,22,27)
InChIKeySFJYJTWDBIQEQH-UHFFFAOYSA-N
XLogP1.91
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-N'-[4-(tetrazol-1-yl)benzoyl]benzohydrazide
CID 30879445
4-ethoxy-3-methoxy-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 31504000
N-(4-benzamido-2,5-dimethoxyphenyl)-3-(tetrazol-1-yl)benzamide
CID 26210844
3-(tetrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709495
N-(2-ethoxypyrimidin-5-yl)-3-(tetrazol-1-yl)benzamide
CID 122302044
4-ethoxy-3-methoxy-N'-[2-[4-(tetrazol-1-yl)phenyl]acetyl]benzohydrazide
CID 55601488
N-(4,5-dimethoxy-2-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 26209349
3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide
CID 39972648
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-3-(tetrazol-1-yl)benzamide
CID 4968506
N-(5-chloro-2-methoxyphenyl)-3-(tetrazol-1-yl)benzamide
CID 862139
N-(2-butoxy-5-methoxyphenyl)-3-(tetrazol-1-yl)benzamide
CID 35362853
N-(1-methoxypropan-2-yl)-3-(tetrazol-1-yl)benzamide
CID 47005557

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide (CID 4850329) is 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide is CCOc1c(Br)cc(C(=O)NNC(=O)c2cccc(-n3cnnn3)c2)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide?
The InChIKey is SFJYJTWDBIQEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O4/c1-3-29-16-14(19)8-12(9-15(16)28-2)18(27)22-21-17(26)11-5-4-6-13(7-11)25-10-20-23-24-25/h4-10H,3H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide?
3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide has a molecular weight of 461.28 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide is sourced from PubChem (CID 4850329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).