N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide

C20H30N2O — CID 171078875

IUPACN',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
SMILESC#CC(C)(C)CCCCC(C)(C(=O)NNC)c1cccc(C)c1
InChIInChI=1S/C20H30N2O/c1-7-19(3,4)13-8-9-14-20(5,18(23)22-21-6)17-12-10-11-16(2)15-17/h1,10-12,15,21H,8-9,13-14H2,2-6H3,(H,22,23)
InChIKeyAGDYFCLZXKZUOY-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.72
Rot. Bonds8

About N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide

N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide (PubChem CID 171078875) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide.

Molecular Properties

Compound NameN',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
PubChem CID171078875
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC NameN',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
SMILESC#CC(C)(C)CCCCC(C)(C(=O)NNC)c1cccc(C)c1
InChIInChI=1S/C20H30N2O/c1-7-19(3,4)13-8-9-14-20(5,18(23)22-21-6)17-12-10-11-16(2)15-17/h1,10-12,15,21H,8-9,13-14H2,2-6H3,(H,22,23)
InChIKeyAGDYFCLZXKZUOY-UHFFFAOYSA-N
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanehydrazide
CID 171078472
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid
CID 171078243
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
CID 171076297
ethynyl 2-methyl-2-(3-methylphenyl)propanoate
CID 20820081

Frequently Asked Questions

What is the IUPAC name of N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide?
The IUPAC name of N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide (CID 171078875) is N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide.
What is the SMILES notation for N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide?
The canonical SMILES for N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide is C#CC(C)(C)CCCCC(C)(C(=O)NNC)c1cccc(C)c1.
What is the InChIKey of N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide?
The InChIKey is AGDYFCLZXKZUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-7-19(3,4)13-8-9-14-20(5,18(23)22-21-6)17-12-10-11-16(2)15-17/h1,10-12,15,21H,8-9,13-14H2,2-6H3,(H,22,23).
What are the key properties of N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide?
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide has a molecular weight of 314.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide is sourced from PubChem (CID 171078875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).