4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide

C17H23N3O3 — CID 119066166

IUPAC4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
SMILESC#CCNC(=O)[C@@H](NC(=O)c1ccc(CN(C)C)cc1)[C@@H](C)O
InChIInChI=1S/C17H23N3O3/c1-5-10-18-17(23)15(12(2)21)19-16(22)14-8-6-13(7-9-14)11-20(3)4/h1,6-9,12,15,21H,10-11H2,2-4H3,(H,18,23)(H,19,22)/t12-,15+/m1/s1
InChIKeyALOURNJFUPFZSN-DOMZBBRYSA-N
MW317.39 g/mol
LogP-0.02
Rot. Bonds7

About 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide

4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide (PubChem CID 119066166) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
PubChem CID119066166
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
SMILESC#CCNC(=O)[C@@H](NC(=O)c1ccc(CN(C)C)cc1)[C@@H](C)O
InChIInChI=1S/C17H23N3O3/c1-5-10-18-17(23)15(12(2)21)19-16(22)14-8-6-13(7-9-14)11-20(3)4/h1,6-9,12,15,21H,10-11H2,2-4H3,(H,18,23)(H,19,22)/t12-,15+/m1/s1
InChIKeyALOURNJFUPFZSN-DOMZBBRYSA-N
XLogP-0.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
CID 119074079
N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide
CID 119063541
N-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-4-oxobutan-2-yl]benzamide
CID 134029595
N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24661069
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
CID 58342711
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[ethyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 58342457
3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 43238754
4-[2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697538
2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 47145310
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide (CID 119066166) is 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide is C#CCNC(=O)[C@@H](NC(=O)c1ccc(CN(C)C)cc1)[C@@H](C)O.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The InChIKey is ALOURNJFUPFZSN-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-5-10-18-17(23)15(12(2)21)19-16(22)14-8-6-13(7-9-14)11-20(3)4/h1,6-9,12,15,21H,10-11H2,2-4H3,(H,18,23)(H,19,22)/t12-,15+/m1/s1.
What are the key properties of 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide has a molecular weight of 317.39 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide is sourced from PubChem (CID 119066166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).