4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide

C19H17F2N3O2 — CID 90553522

IUPAC4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C19H17F2N3O2/c1-24(2)18(25)14-10-8-13(9-11-14)5-4-12-22-19(26)23-17-15(20)6-3-7-16(17)21/h3,6-11H,12H2,1-2H3,(H2,22,23,26)
InChIKeyZXYBBFSZMUJTEB-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.84
Rot. Bonds3

About 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide

4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 90553522) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID90553522
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C19H17F2N3O2/c1-24(2)18(25)14-10-8-13(9-11-14)5-4-12-22-19(26)23-17-15(20)6-3-7-16(17)21/h3,6-11H,12H2,1-2H3,(H2,22,23,26)
InChIKeyZXYBBFSZMUJTEB-UHFFFAOYSA-N
XLogP2.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553601
1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552580
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90549934
1-(2,6-difluorophenyl)-3-propylurea
CID 21161249
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
CID 90550059
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
CID 90553271

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide (CID 90553522) is 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C#CCNC(=O)Nc2c(F)cccc2F)cc1.
What is the InChIKey of 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is ZXYBBFSZMUJTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-24(2)18(25)14-10-8-13(9-11-14)5-4-12-22-19(26)23-17-15(20)6-3-7-16(17)21/h3,6-11H,12H2,1-2H3,(H2,22,23,26).
What are the key properties of 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 357.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90553522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).