N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide

C25H33N3O3 — CID 144708369

IUPACN'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide
SMILESC=CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(N)C(C)(C)C)c(C)c1O
InChIInChI=1S/C25H33N3O3/c1-8-9-18-10-11-20(17(4)21(18)29)22(30)27-28(24(26)25(5,6)7)23(31)19-13-15(2)12-16(3)14-19/h8,10-14,24,29H,1,9,26H2,2-7H3,(H,27,30)
InChIKeyMESJSEDPZLZQDG-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.16
Rot. Bonds5

About N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide

N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide (PubChem CID 144708369) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide.

Molecular Properties

Compound NameN'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide
PubChem CID144708369
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide
SMILESC=CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(N)C(C)(C)C)c(C)c1O
InChIInChI=1S/C25H33N3O3/c1-8-9-18-10-11-20(17(4)21(18)29)22(30)27-28(24(26)25(5,6)7)23(31)19-13-15(2)12-16(3)14-19/h8,10-14,24,29H,1,9,26H2,2-7H3,(H,27,30)
InChIKeyMESJSEDPZLZQDG-UHFFFAOYSA-N
XLogP4.16
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide?
The IUPAC name of N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide (CID 144708369) is N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide.
What is the SMILES notation for N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide?
The canonical SMILES for N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide is C=CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(N)C(C)(C)C)c(C)c1O.
What is the InChIKey of N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide?
The InChIKey is MESJSEDPZLZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-8-9-18-10-11-20(17(4)21(18)29)22(30)27-28(24(26)25(5,6)7)23(31)19-13-15(2)12-16(3)14-19/h8,10-14,24,29H,1,9,26H2,2-7H3,(H,27,30).
What are the key properties of N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide?
N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide has a molecular weight of 423.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-amino-2,2-dimethylpropyl)-N'-(3,5-dimethylbenzoyl)-3-hydroxy-2-methyl-4-prop-2-enylbenzohydrazide is sourced from PubChem (CID 144708369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).