4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide

C22H24N2O4 — CID 90550095

IUPAC4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(CC(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-24(2)22(26)18-10-7-16(8-11-18)6-5-13-23-21(25)15-17-9-12-19(27-3)20(14-17)28-4/h7-12,14H,13,15H2,1-4H3,(H,23,25)
InChIKeyFDLMKIYUHKYUJW-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.12
Rot. Bonds6

About 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide

4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 90550095) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID90550095
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(CC(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-24(2)22(26)18-10-7-16(8-11-18)6-5-13-23-21(25)15-17-9-12-19(27-3)20(14-17)28-4/h7-12,14H,13,15H2,1-4H3,(H,23,25)
InChIKeyFDLMKIYUHKYUJW-UHFFFAOYSA-N
XLogP2.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.12
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-(3,4-dimethoxyphenyl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548184
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
N-[2-[[4-(dimethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 46529829
N-(4-amino-2,2-dimethylbutyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 106140185
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
4-[[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 134039174
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-2-ethylbutanamide
CID 108542599
N-(2-cyclopropyl-2-hydroxypropyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 52992765
2-(3,4-dimethoxyphenyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 16889439

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide (CID 90550095) is 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide is COc1ccc(CC(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cc1OC.
What is the InChIKey of 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is FDLMKIYUHKYUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-24(2)22(26)18-10-7-16(8-11-18)6-5-13-23-21(25)15-17-9-12-19(27-3)20(14-17)28-4/h7-12,14H,13,15H2,1-4H3,(H,23,25).
What are the key properties of 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide?
4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 380.44 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90550095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).