N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide

C21H22N2O4 — CID 90550033

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)c1OC
InChIInChI=1S/C21H22N2O4/c1-23(2)21(25)16-12-10-15(11-13-16)7-6-14-22-20(24)17-8-5-9-18(26-3)19(17)27-4/h5,8-13H,14H2,1-4H3,(H,22,24)
InChIKeyGKGVVHXETZTNLQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.19
Rot. Bonds5

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide (PubChem CID 90550033) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
PubChem CID90550033
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)c1OC
InChIInChI=1S/C21H22N2O4/c1-23(2)21(25)16-12-10-15(11-13-16)7-6-14-22-20(24)17-8-5-9-18(26-3)19(17)27-4/h5,8-13H,14H2,1-4H3,(H,22,24)
InChIKeyGKGVVHXETZTNLQ-UHFFFAOYSA-N
XLogP2.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.19
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

2,3-dimethoxy-N-(3-phenylprop-2-ynyl)benzamide
CID 51332507
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
CID 90550059
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90548664
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550095
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90551553
1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302
4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553408
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90550070
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide (CID 90550033) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)c1OC.
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide?
The InChIKey is GKGVVHXETZTNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-23(2)21(25)16-12-10-15(11-13-16)7-6-14-22-20(24)17-8-5-9-18(26-3)19(17)27-4/h5,8-13H,14H2,1-4H3,(H,22,24).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide has a molecular weight of 366.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 90550033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).