N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide

C25H29N3O3 — CID 59016614

IUPACN'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
SMILESCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)/C(=C\C#N)C(C)(C)C)c1C
InChIInChI=1S/C25H29N3O3/c1-16-13-17(2)15-19(14-16)24(30)28(22(11-12-26)25(4,5)6)27-23(29)20-9-8-10-21(31-7)18(20)3/h8-11,13-15H,1-7H3,(H,27,29)/b22-11-
InChIKeyUCJQFOYZSBCOQD-JJFYIABZSA-N
MW419.53 g/mol
LogP4.86
Rot. Bonds4

About N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide

N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide (PubChem CID 59016614) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
PubChem CID59016614
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
SMILESCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)/C(=C\C#N)C(C)(C)C)c1C
InChIInChI=1S/C25H29N3O3/c1-16-13-17(2)15-19(14-16)24(30)28(22(11-12-26)25(4,5)6)27-23(29)20-9-8-10-21(31-7)18(20)3/h8-11,13-15H,1-7H3,(H,27,29)/b22-11-
InChIKeyUCJQFOYZSBCOQD-JJFYIABZSA-N
XLogP4.86
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide?
The IUPAC name of N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide (CID 59016614) is N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide.
What is the SMILES notation for N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide?
The canonical SMILES for N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide is COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)/C(=C\C#N)C(C)(C)C)c1C.
What is the InChIKey of N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide?
The InChIKey is UCJQFOYZSBCOQD-JJFYIABZSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-13-17(2)15-19(14-16)24(30)28(22(11-12-26)25(4,5)6)27-23(29)20-9-8-10-21(31-7)18(20)3/h8-11,13-15H,1-7H3,(H,27,29)/b22-11-.
What are the key properties of N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide?
N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide has a molecular weight of 419.53 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide is sourced from PubChem (CID 59016614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).