N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide

C20H22N4O3 — CID 59697248

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
SMILESCCNc1cccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)c1
InChIInChI=1S/C20H22N4O3/c1-2-22-17-5-3-4-15(12-17)7-6-14-8-10-16(11-9-14)19(25)23-18(13-21)20(26)24-27/h3-5,8-12,18,22,27H,2,13,21H2,1H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyDGAQRTVEUGBGNT-SFHVURJKSA-N
MW366.42 g/mol
LogP1.08
Rot. Bonds6

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide (PubChem CID 59697248) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
PubChem CID59697248
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
SMILESCCNc1cccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)c1
InChIInChI=1S/C20H22N4O3/c1-2-22-17-5-3-4-15(12-17)7-6-14-8-10-16(11-9-14)19(25)23-18(13-21)20(26)24-27/h3-5,8-12,18,22,27H,2,13,21H2,1H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyDGAQRTVEUGBGNT-SFHVURJKSA-N
XLogP1.08
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
CID 59626777
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697830
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 158791221
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697250
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
CID 59697340
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzamide
CID 59697703
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[3-(propanoylamino)phenyl]ethynyl]benzamide
CID 59697264
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-ethoxybenzamide
CID 89072084
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697204
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide (CID 59697248) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide is CCNc1cccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)c1.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide?
The InChIKey is DGAQRTVEUGBGNT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-22-17-5-3-4-15(12-17)7-6-14-8-10-16(11-9-14)19(25)23-18(13-21)20(26)24-27/h3-5,8-12,18,22,27H,2,13,21H2,1H3,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide has a molecular weight of 366.42 g/mol, XLogP of 1.08, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).