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

C20H20N2O3 — CID 90551779

IUPACmethyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC#Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-22(2)18-12-6-15(7-13-18)5-4-14-21-19(23)16-8-10-17(11-9-16)20(24)25-3/h6-13H,14H2,1-3H3,(H,21,23)
InChIKeyUWRUWUPXJGGSJN-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.32
Rot. Bonds4

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

methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate (PubChem CID 90551779) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
PubChem CID90551779
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC#Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-22(2)18-12-6-15(7-13-18)5-4-14-21-19(23)16-8-10-17(11-9-16)20(24)25-3/h6-13H,14H2,1-3H3,(H,21,23)
InChIKeyUWRUWUPXJGGSJN-UHFFFAOYSA-N
XLogP2.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.32
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-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
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]-4-(trifluoromethyl)benzamide
CID 90551871
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide
CID 90551974
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
CID 90549625
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
methyl 2-[[4-(dimethylamino)benzoyl]amino]acetate
CID 27682246
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90551936
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90551746

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate (CID 90551779) is methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC#Cc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate?
The InChIKey is UWRUWUPXJGGSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-22(2)18-12-6-15(7-13-18)5-4-14-21-19(23)16-8-10-17(11-9-16)20(24)25-3/h6-13H,14H2,1-3H3,(H,21,23).
What are the key properties of methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate?
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate has a molecular weight of 336.39 g/mol, XLogP of 2.32, 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-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate is sourced from PubChem (CID 90551779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).