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

C16H21N3O2 — CID 59016617

IUPACN'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide
SMILESCOc1cccc(C(=O)NN/C(=C/C#N)C(C)(C)C)c1C
InChIInChI=1S/C16H21N3O2/c1-11-12(7-6-8-13(11)21-5)15(20)19-18-14(9-10-17)16(2,3)4/h6-9,18H,1-5H3,(H,19,20)/b14-9+
InChIKeySCGHCXXIJXDYRU-NTEUORMPSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds4

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

N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide (PubChem CID 59016617) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide
PubChem CID59016617
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide
SMILESCOc1cccc(C(=O)NN/C(=C/C#N)C(C)(C)C)c1C
InChIInChI=1S/C16H21N3O2/c1-11-12(7-6-8-13(11)21-5)15(20)19-18-14(9-10-17)16(2,3)4/h6-9,18H,1-5H3,(H,19,20)/b14-9+
InChIKeySCGHCXXIJXDYRU-NTEUORMPSA-N
XLogP2.69
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
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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Related Compounds

N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 59016614
3-methoxy-2-methylbenzohydrazide
CID 45091273
3-methoxy-2-methyl-N-[[(E)-2,2,5,6,6-pentamethylhept-4-en-3-ylidene]amino]benzamide
CID 59016603
methyl 3-methoxy-2-methylbenzoate
CID 12527049
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methoxy-2-methylbenzamide
CID 10065805
3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354
2,3-dihydroxy-N'-(2-hydroxy-3-methoxybenzoyl)benzohydrazide
CID 24773714
3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
CID 74864079
N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
3-methoxy-2-methylbenzoyl isocyanate
CID 152742817
(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
CID 43155465

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide?
The IUPAC name of N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide (CID 59016617) is N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide.
What is the SMILES notation for N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide?
The canonical SMILES for N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide is COc1cccc(C(=O)NN/C(=C/C#N)C(C)(C)C)c1C.
What is the InChIKey of N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide?
The InChIKey is SCGHCXXIJXDYRU-NTEUORMPSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-12(7-6-8-13(11)21-5)15(20)19-18-14(9-10-17)16(2,3)4/h6-9,18H,1-5H3,(H,19,20)/b14-9+.
What are the key properties of N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide?
N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide has a molecular weight of 287.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide is sourced from PubChem (CID 59016617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).