methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate

C21H20N2O4 — CID 90549974

IUPACmethyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H20N2O4/c1-23(2)20(25)17-8-6-15(7-9-17)5-4-14-22-19(24)16-10-12-18(13-11-16)21(26)27-3/h6-13H,14H2,1-3H3,(H,22,24)
InChIKeyOTGSPXYGIRBFCX-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.96
Rot. Bonds4

About methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate

methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate (PubChem CID 90549974) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
PubChem CID90549974
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H20N2O4/c1-23(2)20(25)17-8-6-15(7-9-17)5-4-14-22-19(24)16-10-12-18(13-11-16)21(26)27-3/h6-13H,14H2,1-3H3,(H,22,24)
InChIKeyOTGSPXYGIRBFCX-UHFFFAOYSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.96
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

methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550095
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
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-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90549957
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
CID 90550059
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate (CID 90549974) is methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate?
The InChIKey is OTGSPXYGIRBFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-23(2)20(25)17-8-6-15(7-9-17)5-4-14-22-19(24)16-10-12-18(13-11-16)21(26)27-3/h6-13H,14H2,1-3H3,(H,22,24).
What are the key properties of methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate?
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate is sourced from PubChem (CID 90549974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).