N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide

C23H30N2O — CID 90884698

IUPACN-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide
SMILESCCC(C)C(=O)Nc1ccc(C#Cc2ccccc2)cc1.CCNCC
InChIInChI=1S/C19H19NO.C4H11N/c1-3-15(2)19(21)20-18-13-11-17(12-14-18)10-9-16-7-5-4-6-8-16;1-3-5-4-2/h4-8,11-15H,3H2,1-2H3,(H,20,21);5H,3-4H2,1-2H3
InChIKeyWOMOHIGHPGDCAY-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.69
Rot. Bonds5

About N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide

N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide (PubChem CID 90884698) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide.

Molecular Properties

Compound NameN-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide
PubChem CID90884698
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC NameN-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide
SMILESCCC(C)C(=O)Nc1ccc(C#Cc2ccccc2)cc1.CCNCC
InChIInChI=1S/C19H19NO.C4H11N/c1-3-15(2)19(21)20-18-13-11-17(12-14-18)10-9-16-7-5-4-6-8-16;1-3-5-4-2/h4-8,11-15H,3H2,1-2H3,(H,20,21);5H,3-4H2,1-2H3
InChIKeyWOMOHIGHPGDCAY-UHFFFAOYSA-N
XLogP4.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
CID 151921364
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
CID 39723048
4-methyl-1-phenylhex-1-yn-3-one
CID 130137135
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide
CID 22976427
2-methyl-N-phenylpentanamide
CID 4627801
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
2-methyl-N-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]butanamide
CID 142520450
N-(3-acetamidophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62851264
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide?
The IUPAC name of N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide (CID 90884698) is N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide.
What is the SMILES notation for N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide?
The canonical SMILES for N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide is CCC(C)C(=O)Nc1ccc(C#Cc2ccccc2)cc1.CCNCC.
What is the InChIKey of N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide?
The InChIKey is WOMOHIGHPGDCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO.C4H11N/c1-3-15(2)19(21)20-18-13-11-17(12-14-18)10-9-16-7-5-4-6-8-16;1-3-5-4-2/h4-8,11-15H,3H2,1-2H3,(H,20,21);5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide?
N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide has a molecular weight of 350.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide is sourced from PubChem (CID 90884698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).