N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide

C26H26N2O2 — CID 43044722

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide
SMILESCOc1ccc(C(CNC(=O)c2ccc(C#Cc3ccccc3)cc2)N(C)C)cc1
InChIInChI=1S/C26H26N2O2/c1-28(2)25(22-15-17-24(30-3)18-16-22)19-27-26(29)23-13-11-21(12-14-23)10-9-20-7-5-4-6-8-20/h4-8,11-18,25H,19H2,1-3H3,(H,27,29)
InChIKeyBSTNUWWOGCZJLV-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.13
Rot. Bonds6

About N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide (PubChem CID 43044722) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide
PubChem CID43044722
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide
SMILESCOc1ccc(C(CNC(=O)c2ccc(C#Cc3ccccc3)cc2)N(C)C)cc1
InChIInChI=1S/C26H26N2O2/c1-28(2)25(22-15-17-24(30-3)18-16-22)19-27-26(29)23-13-11-21(12-14-23)10-9-20-7-5-4-6-8-20/h4-8,11-18,25H,19H2,1-3H3,(H,27,29)
InChIKeyBSTNUWWOGCZJLV-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 45001600
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 3564631
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 7987402
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 2129227
4-butoxy-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 2433841
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-hydroxybenzamide
CID 3951994
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 30474759
N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
N-[2-(dimethylamino)-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 45001416
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,5-dimethoxy-4-methylbenzamide
CID 43003305
N-[2-(dimethylamino)-2-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 43001663
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 40901223

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide (CID 43044722) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide is COc1ccc(C(CNC(=O)c2ccc(C#Cc3ccccc3)cc2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide?
The InChIKey is BSTNUWWOGCZJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-28(2)25(22-15-17-24(30-3)18-16-22)19-27-26(29)23-13-11-21(12-14-23)10-9-20-7-5-4-6-8-20/h4-8,11-18,25H,19H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide has a molecular weight of 398.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 43044722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).