N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C17H19N3O3 — CID 90551963

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCN(C)c1ccc(C#CCNC(=O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H19N3O3/c1-19(2)14-7-5-13(6-8-14)4-3-11-18-15(21)12-20-16(22)9-10-17(20)23/h5-8H,9-12H2,1-2H3,(H,18,21)
InChIKeyNMXAUINQAOCNLD-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.37
Rot. Bonds4

About N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 90551963) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID90551963
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCN(C)c1ccc(C#CCNC(=O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H19N3O3/c1-19(2)14-7-5-13(6-8-14)4-3-11-18-15(21)12-20-16(22)9-10-17(20)23/h5-8H,9-12H2,1-2H3,(H,18,21)
InChIKeyNMXAUINQAOCNLD-UHFFFAOYSA-N
XLogP0.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548247
N-[3-(2-chlorophenyl)prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 90548784
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551897
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]acetamide
CID 90549332
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]cyclopentanecarboxamide
CID 90551805
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2,2-diphenylacetamide
CID 90551907
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(1-methylindol-3-yl)acetamide
CID 90551768
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3-methoxyphenoxy)acetamide
CID 90551888

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 90551963) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is CN(C)c1ccc(C#CCNC(=O)CN2C(=O)CCC2=O)cc1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is NMXAUINQAOCNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-19(2)14-7-5-13(6-8-14)4-3-11-18-15(21)12-20-16(22)9-10-17(20)23/h5-8H,9-12H2,1-2H3,(H,18,21).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 313.36 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 90551963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).