4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide

C22H27N5O4 — CID 87103028

IUPAC4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
SMILESCN(C)CCNc1ccc(C#Cc2ccc(C(=O)NC[C@@H](O)CC(=O)NO)cc2)cn1
InChIInChI=1S/C22H27N5O4/c1-27(2)12-11-23-20-10-7-17(14-24-20)4-3-16-5-8-18(9-6-16)22(30)25-15-19(28)13-21(29)26-31/h5-10,14,19,28,31H,11-13,15H2,1-2H3,(H,23,24)(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyOZZUJTUCDUKJJK-IBGZPJMESA-N
MW425.49 g/mol
LogP0.44
Rot. Bonds9

About 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide

4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide (PubChem CID 87103028) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
PubChem CID87103028
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
SMILESCN(C)CCNc1ccc(C#Cc2ccc(C(=O)NC[C@@H](O)CC(=O)NO)cc2)cn1
InChIInChI=1S/C22H27N5O4/c1-27(2)12-11-23-20-10-7-17(14-24-20)4-3-16-5-8-18(9-6-16)22(30)25-15-19(28)13-21(29)26-31/h5-10,14,19,28,31H,11-13,15H2,1-2H3,(H,23,24)(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyOZZUJTUCDUKJJK-IBGZPJMESA-N
XLogP0.44
TPSA126.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

6-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109153720
6-[2-(dimethylamino)ethylamino]-N-(3,3-diphenylpropyl)pyridine-3-carboxamide
CID 11976421
6-[2-(dimethylamino)ethylamino]-N,N-diethylpyridine-3-carboxamide
CID 109153766
4-tert-butyl-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]benzamide
CID 113010730
4-benzoyl-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
CID 87793057
6-[2-(dimethylamino)ethylamino]-N,N-dipropylpyridine-3-carboxamide
CID 109153775
N-[2-(dimethylamino)ethyl]-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816514
N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide
CID 134264407
5-[2-(dimethylamino)ethylamino]-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 109272739
4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
CID 91013218
4-[2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697538
ethyl 4-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109153832

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide?
The IUPAC name of 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide (CID 87103028) is 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide.
What is the SMILES notation for 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide?
The canonical SMILES for 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide is CN(C)CCNc1ccc(C#Cc2ccc(C(=O)NC[C@@H](O)CC(=O)NO)cc2)cn1.
What is the InChIKey of 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide?
The InChIKey is OZZUJTUCDUKJJK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4/c1-27(2)12-11-23-20-10-7-17(14-24-20)4-3-16-5-8-18(9-6-16)22(30)25-15-19(28)13-21(29)26-31/h5-10,14,19,28,31H,11-13,15H2,1-2H3,(H,23,24)(H,25,30)(H,26,29)/t19-/m0/s1.
What are the key properties of 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide?
4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide is sourced from PubChem (CID 87103028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).