N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide

C27H31N3O5 — CID 152843376

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCN3CCOCC3)cc2)cc1
InChIInChI=1S/C27H31N3O5/c1-28-26(33)25(24(32)19-31)29(2)27(34)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)13-14-30-15-17-35-18-16-30/h5-12,25,31H,13-19H2,1-2H3,(H,28,33)
InChIKeySZLNPGWZUXGHHI-UHFFFAOYSA-N
MW477.56 g/mol
LogP0.71
Rot. Bonds8

About N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide (PubChem CID 152843376) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
PubChem CID152843376
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCN3CCOCC3)cc2)cc1
InChIInChI=1S/C27H31N3O5/c1-28-26(33)25(24(32)19-31)29(2)27(34)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)13-14-30-15-17-35-18-16-30/h5-12,25,31H,13-19H2,1-2H3,(H,28,33)
InChIKeySZLNPGWZUXGHHI-UHFFFAOYSA-N
XLogP0.71
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
CID 161408099
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide
CID 146887425
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413155
N-hydroxy-N'-methyl-2-[methyl-[4-[4-(morpholin-4-ylmethyl)phenyl]benzoyl]amino]propanediamide
CID 89413528
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane
CID 157086439
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
CID 157373344
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
CID 153036090
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
CID 159981981

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide (CID 152843376) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCN3CCOCC3)cc2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide?
The InChIKey is SZLNPGWZUXGHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-28-26(33)25(24(32)19-31)29(2)27(34)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)13-14-30-15-17-35-18-16-30/h5-12,25,31H,13-19H2,1-2H3,(H,28,33).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide has a molecular weight of 477.56 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 152843376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).