N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide

C26H30N4O5 — CID 89413456

IUPACN-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(C)(OC)C3)cc2)cc1
InChIInChI=1S/C26H30N4O5/c1-26(35-4)16-30(17-26)15-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)25(33)29(3)22(23(31)27-2)24(32)28-34/h7-14,22,34H,15-17H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyPBAWMNMKBDDQQT-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.00
Rot. Bonds7

About N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide

N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide (PubChem CID 89413456) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide.

Molecular Properties

Compound NameN-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
PubChem CID89413456
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC NameN-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
SMILESCNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(C)(OC)C3)cc2)cc1
InChIInChI=1S/C26H30N4O5/c1-26(35-4)16-30(17-26)15-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)25(33)29(3)22(23(31)27-2)24(32)28-34/h7-14,22,34H,15-17H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyPBAWMNMKBDDQQT-UHFFFAOYSA-N
XLogP1.00
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413088
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethynyl]benzamide
CID 147948086
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-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413033
N-hydroxy-N'-methyl-2-[methyl-[4-[4-(morpholin-4-ylmethyl)phenyl]benzoyl]amino]propanediamide
CID 89413528
N-hydroxy-2-[[4-[2-(6-methoxy-3-pyridinyl)ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413478
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-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]phenyl]ethynyl]benzamide
CID 161089448

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The IUPAC name of N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide (CID 89413456) is N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide.
What is the SMILES notation for N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The canonical SMILES for N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide is CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(C)(OC)C3)cc2)cc1.
What is the InChIKey of N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide?
The InChIKey is PBAWMNMKBDDQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(35-4)16-30(17-26)15-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)25(33)29(3)22(23(31)27-2)24(32)28-34/h7-14,22,34H,15-17H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide?
N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide has a molecular weight of 478.55 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide is sourced from PubChem (CID 89413456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).