N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide

C16H21N3O2 — CID 78908465

IUPACN,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
SMILESC#CCNCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C16H21N3O2/c1-4-11-17-12-15(20)18-14-9-7-13(8-10-14)16(21)19(5-2)6-3/h1,7-10,17H,5-6,11-12H2,2-3H3,(H,18,20)
InChIKeyHKYGWPLXLHOXPU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.33
Rot. Bonds7

About N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide

N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide (PubChem CID 78908465) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
PubChem CID78908465
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
SMILESC#CCNCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C16H21N3O2/c1-4-11-17-12-15(20)18-14-9-7-13(8-10-14)16(21)19(5-2)6-3/h1,7-10,17H,5-6,11-12H2,2-3H3,(H,18,20)
InChIKeyHKYGWPLXLHOXPU-UHFFFAOYSA-N
XLogP1.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820671
N,N-diethyl-3-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
CID 78913226
4-[[2-(butylamino)acetyl]amino]-N,N-diethylbenzamide
CID 54815634
N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561
N,N-diethyl-4-[[2-(hexadecylamino)acetyl]amino]benzamide
CID 54808879
4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N,N-diethylbenzamide
CID 54832867
4-[[2-(dimethylamino)acetyl]amino]-N,N-diethylbenzamide
CID 54843896
N-(4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 28563124
4-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54834198
N,N-diethyl-4-[[2-(4-iodoanilino)acetyl]amino]benzamide
CID 54812461
4-[(2-aminoacetyl)amino]-N,N-diethylbenzamide;hydrochloride
CID 119268389
N,N'-bis[4-(diethylcarbamoyl)phenyl]decanediamide
CID 17196837

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide?
The IUPAC name of N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide (CID 78908465) is N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide is C#CCNCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide?
The InChIKey is HKYGWPLXLHOXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-11-17-12-15(20)18-14-9-7-13(8-10-14)16(21)19(5-2)6-3/h1,7-10,17H,5-6,11-12H2,2-3H3,(H,18,20).
What are the key properties of N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide?
N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide has a molecular weight of 287.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-(prop-2-ynylamino)acetyl]amino]benzamide is sourced from PubChem (CID 78908465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).