4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide

C20H22N2O — CID 46426668

IUPAC4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(CN(CC)CC)cc2)c1
InChIInChI=1S/C20H22N2O/c1-4-16-8-7-9-19(14-16)21-20(23)18-12-10-17(11-13-18)15-22(5-2)6-3/h1,7-14H,5-6,15H2,2-3H3,(H,21,23)
InChIKeyNKAPFQNWSWDXNT-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.76
Rot. Bonds6

About 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide

4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide (PubChem CID 46426668) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide.

Molecular Properties

Compound Name4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide
PubChem CID46426668
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(CN(CC)CC)cc2)c1
InChIInChI=1S/C20H22N2O/c1-4-16-8-7-9-19(14-16)21-20(23)18-12-10-17(11-13-18)15-22(5-2)6-3/h1,7-14H,5-6,15H2,2-3H3,(H,21,23)
InChIKeyNKAPFQNWSWDXNT-UHFFFAOYSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
N-(3-chlorophenyl)-4-(diethylaminomethyl)benzamide
CID 46435319
3-[[4-(diethylaminomethyl)benzoyl]amino]-N,N-diethylbenzamide
CID 55645545
4-(diethylsulfamoyl)-N-(3-ethynylphenyl)benzamide
CID 36666715
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43073846
N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
CID 24676247
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
4-(diethylaminomethyl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 55799960
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide?
The IUPAC name of 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide (CID 46426668) is 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide.
What is the SMILES notation for 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide?
The canonical SMILES for 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide is C#Cc1cccc(NC(=O)c2ccc(CN(CC)CC)cc2)c1.
What is the InChIKey of 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide?
The InChIKey is NKAPFQNWSWDXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-4-16-8-7-9-19(14-16)21-20(23)18-12-10-17(11-13-18)15-22(5-2)6-3/h1,7-14H,5-6,15H2,2-3H3,(H,21,23).
What are the key properties of 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide?
4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide has a molecular weight of 306.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide is sourced from PubChem (CID 46426668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).