N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide

C22H27BrN2O6 — CID 17339516

IUPACN'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc(OCCC(C)C)c(Br)c2)cc(OC)c1OC
InChIInChI=1S/C22H27BrN2O6/c1-13(2)8-9-31-17-7-6-14(10-16(17)23)21(26)24-25-22(27)15-11-18(28-3)20(30-5)19(12-15)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyIUZLNWAAFVBWDQ-UHFFFAOYSA-N
MW495.37 g/mol
LogP3.97
Rot. Bonds9

About N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide

N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 17339516) has the molecular formula C22H27BrN2O6 and a molecular weight of 495.37 g/mol. Its IUPAC name is N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
PubChem CID17339516
Molecular FormulaC22H27BrN2O6
Molecular Weight495.37 g/mol
Exact Mass494.11
IUPAC NameN'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc(OCCC(C)C)c(Br)c2)cc(OC)c1OC
InChIInChI=1S/C22H27BrN2O6/c1-13(2)8-9-31-17-7-6-14(10-16(17)23)21(26)24-25-22(27)15-11-18(28-3)20(30-5)19(12-15)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyIUZLNWAAFVBWDQ-UHFFFAOYSA-N
XLogP3.97
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 17339553
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4509539
3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 17339504
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373
3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
CID 17339571
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461

Frequently Asked Questions

What is the IUPAC name of N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide (CID 17339516) is N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)c2ccc(OCCC(C)C)c(Br)c2)cc(OC)c1OC.
What is the InChIKey of N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is IUZLNWAAFVBWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O6/c1-13(2)8-9-31-17-7-6-14(10-16(17)23)21(26)24-25-22(27)15-11-18(28-3)20(30-5)19(12-15)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide?
N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 495.37 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 17339516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).