3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide

C21H26N4O6 — CID 24531838

IUPAC3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccc(OCCC(C)C)c(OC)c1
InChIInChI=1S/C21H26N4O6/c1-13(2)9-10-31-18-8-5-14(11-19(18)30-4)20(26)23-24-21(27)16-12-15(25(28)29)6-7-17(16)22-3/h5-8,11-13,22H,9-10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyCYLYTZGXIWWUHO-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.14
Rot. Bonds9

About 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide

3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide (PubChem CID 24531838) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide.

Molecular Properties

Compound Name3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide
PubChem CID24531838
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccc(OCCC(C)C)c(OC)c1
InChIInChI=1S/C21H26N4O6/c1-13(2)9-10-31-18-8-5-14(11-19(18)30-4)20(26)23-24-21(27)16-12-15(25(28)29)6-7-17(16)22-3/h5-8,11-13,22H,9-10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyCYLYTZGXIWWUHO-UHFFFAOYSA-N
XLogP3.14
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea
CID 46513793
4-(2-methoxyethylamino)-N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-3-nitrobenzohydrazide
CID 24515194
N'-(2-chloro-5-nitrobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440166
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
N'-(2-chloro-5-nitrobenzoyl)-4-ethoxy-3-methoxybenzohydrazide
CID 9439884
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
3-methoxy-4-(3-methylbutoxy)-N'-(2-nitrophenyl)sulfonylbenzohydrazide
CID 26952120
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
CID 54776512
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-2H-benzotriazole-5-carbohydrazide
CID 24535877
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-3-methylthiophene-2-carbohydrazide
CID 30882214

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide?
The IUPAC name of 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide (CID 24531838) is 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide.
What is the SMILES notation for 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide?
The canonical SMILES for 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide is CNc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccc(OCCC(C)C)c(OC)c1.
What is the InChIKey of 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide?
The InChIKey is CYLYTZGXIWWUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-13(2)9-10-31-18-8-5-14(11-19(18)30-4)20(26)23-24-21(27)16-12-15(25(28)29)6-7-17(16)22-3/h5-8,11-13,22H,9-10H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide?
3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide has a molecular weight of 430.46 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide is sourced from PubChem (CID 24531838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).