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

C18H21N3O2 — CID 90552000

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
SMILESCc1noc(C)c1CC(=O)NCC#Cc1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N3O2/c1-13-17(14(2)23-20-13)12-18(22)19-11-5-6-15-7-9-16(10-8-15)21(3)4/h7-10H,11-12H2,1-4H3,(H,19,22)
InChIKeyWWPTUOANVWWLIC-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.07
Rot. Bonds4

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

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide (PubChem CID 90552000) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
PubChem CID90552000
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
SMILESCc1noc(C)c1CC(=O)NCC#Cc1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N3O2/c1-13-17(14(2)23-20-13)12-18(22)19-11-5-6-15-7-9-16(10-8-15)21(3)4/h7-10H,11-12H2,1-4H3,(H,19,22)
InChIKeyWWPTUOANVWWLIC-UHFFFAOYSA-N
XLogP2.07
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 90551725
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 90548552
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]acetamide
CID 90551449
N-[2-(dimethylamino)-2-oxoethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 31337042
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 90551963
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551897
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 122322260

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide (CID 90552000) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide is Cc1noc(C)c1CC(=O)NCC#Cc1ccc(N(C)C)cc1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The InChIKey is WWPTUOANVWWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-17(14(2)23-20-13)12-18(22)19-11-5-6-15-7-9-16(10-8-15)21(3)4/h7-10H,11-12H2,1-4H3,(H,19,22).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide has a molecular weight of 311.39 g/mol, XLogP of 2.07, 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-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide is sourced from PubChem (CID 90552000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).