2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide

C26H28N4O4 — CID 71598732

IUPAC2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#C/C=C/c2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C26H28N4O4/c1-27-24(31)23(25(32)29-34)30(2)26(33)21-13-11-19(12-14-21)6-4-3-5-18-7-9-20(10-8-18)17-28-22-15-16-22/h3,5,7-14,22-23,28,34H,15-17H2,1-2H3,(H,27,31)(H,29,32)/b5-3+
InChIKeyFRNPYCQFOFBHCC-HWKANZROSA-N
MW460.53 g/mol
LogP1.70
Rot. Bonds8

About 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide

2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide (PubChem CID 71598732) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide.

Molecular Properties

Compound Name2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
PubChem CID71598732
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#C/C=C/c2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C26H28N4O4/c1-27-24(31)23(25(32)29-34)30(2)26(33)21-13-11-19(12-14-21)6-4-3-5-18-7-9-20(10-8-18)17-28-22-15-16-22/h3,5,7-14,22-23,28,34H,15-17H2,1-2H3,(H,27,31)(H,29,32)/b5-3+
InChIKeyFRNPYCQFOFBHCC-HWKANZROSA-N
XLogP1.70
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-[[4-[2-[4-[(cyclopentylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413183
methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71268295
4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide
CID 141228030
2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413033
2-[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413640
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 89447936
N-hydroxy-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 130207847
methyl (2S,3R)-2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-hydroxybutanoate
CID 59417429
2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413088
2-[[4-[2-[4-[(furan-2-ylmethylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413224
2-[[4-[(3E)-3-[(Z)-2-(cyclopropylamino)ethenyl]hexa-3,5-dien-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 138715982

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The IUPAC name of 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide (CID 71598732) is 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide.
What is the SMILES notation for 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The canonical SMILES for 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide is CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#C/C=C/c2ccc(CNC3CC3)cc2)cc1.
What is the InChIKey of 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The InChIKey is FRNPYCQFOFBHCC-HWKANZROSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-27-24(31)23(25(32)29-34)30(2)26(33)21-13-11-19(12-14-21)6-4-3-5-18-7-9-20(10-8-18)17-28-22-15-16-22/h3,5,7-14,22-23,28,34H,15-17H2,1-2H3,(H,27,31)(H,29,32)/b5-3+.
What are the key properties of 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide has a molecular weight of 460.53 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide is sourced from PubChem (CID 71598732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).