2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide

C23H27N3O4 — CID 130239000

IUPAC2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
SMILESCCc1ccc(C#CC2(C)C=CC(C(=O)N(C)C(C(=O)NC)C(=O)NO)=CC2)cc1
InChIInChI=1S/C23H27N3O4/c1-5-16-6-8-17(9-7-16)10-13-23(2)14-11-18(12-15-23)22(29)26(4)19(20(27)24-3)21(28)25-30/h6-9,11-12,14,19,30H,5,15H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyWWWKMLMVQKRIAY-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.57
Rot. Bonds5

About 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide

2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide (PubChem CID 130239000) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide.

Molecular Properties

Compound Name2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
PubChem CID130239000
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
SMILESCCc1ccc(C#CC2(C)C=CC(C(=O)N(C)C(C(=O)NC)C(=O)NO)=CC2)cc1
InChIInChI=1S/C23H27N3O4/c1-5-16-6-8-17(9-7-16)10-13-23(2)14-11-18(12-15-23)22(29)26(4)19(20(27)24-3)21(28)25-30/h6-9,11-12,14,19,30H,5,15H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyWWWKMLMVQKRIAY-UHFFFAOYSA-N
XLogP1.57
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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

N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413456
N-hydroxy-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 130207847
2-[[4-[2-[4-[(cyclopentylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413183
2-[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413640
N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413245
2-[[4-[2-[4-[(furan-2-ylmethylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413224
N-hydroxy-N'-methyl-2-[methyl-[4-(4-propylphenyl)benzoyl]amino]propanediamide
CID 89413598
N-hydroxy-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89448035
2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413088
2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 71598732
N-hydroxy-2-[[4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 118659559

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The IUPAC name of 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide (CID 130239000) is 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide.
What is the SMILES notation for 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The canonical SMILES for 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide is CCc1ccc(C#CC2(C)C=CC(C(=O)N(C)C(C(=O)NC)C(=O)NO)=CC2)cc1.
What is the InChIKey of 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The InChIKey is WWWKMLMVQKRIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-5-16-6-8-17(9-7-16)10-13-23(2)14-11-18(12-15-23)22(29)26(4)19(20(27)24-3)21(28)25-30/h6-9,11-12,14,19,30H,5,15H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide has a molecular weight of 409.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-ethylphenyl)ethynyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]-methylamino]-N-hydroxy-N'-methylpropanediamide is sourced from PubChem (CID 130239000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).