3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide

C21H21N3O2 — CID 90552376

IUPAC3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C21H21N3O2/c1-15-12-16(2)14-18(13-15)20(25)22-9-3-4-17-5-7-19(8-6-17)24-11-10-23-21(24)26/h5-8,12-14H,9-11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySLPVGEFWEZTYJN-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.61
Rot. Bonds3

About 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide

3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide (PubChem CID 90552376) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide
PubChem CID90552376
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C21H21N3O2/c1-15-12-16(2)14-18(13-15)20(25)22-9-3-4-17-5-7-19(8-6-17)24-11-10-23-21(24)26/h5-8,12-14H,9-11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySLPVGEFWEZTYJN-UHFFFAOYSA-N
XLogP2.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide (CID 90552376) is 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide is Cc1cc(C)cc(C(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)c1.
What is the InChIKey of 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is SLPVGEFWEZTYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-12-16(2)14-18(13-15)20(25)22-9-3-4-17-5-7-19(8-6-17)24-11-10-23-21(24)26/h5-8,12-14H,9-11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide?
3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 347.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90552376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).