N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

C23H27NO3 — CID 131945412

IUPACN-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCCOc1cccc(CN(CC)C(=O)c2ccc(C#CC(C)(C)O)cc2)c1
InChIInChI=1S/C23H27NO3/c1-5-24(17-19-8-7-9-21(16-19)27-6-2)22(25)20-12-10-18(11-13-20)14-15-23(3,4)26/h7-13,16,26H,5-6,17H2,1-4H3
InChIKeyDTNMBSQIPAWSRM-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.87
Rot. Bonds6

About N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (PubChem CID 131945412) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
PubChem CID131945412
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC NameN-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCCOc1cccc(CN(CC)C(=O)c2ccc(C#CC(C)(C)O)cc2)c1
InChIInChI=1S/C23H27NO3/c1-5-24(17-19-8-7-9-21(16-19)27-6-2)22(25)20-12-10-18(11-13-20)14-15-23(3,4)26/h7-13,16,26H,5-6,17H2,1-4H3
InChIKeyDTNMBSQIPAWSRM-UHFFFAOYSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.87
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

3-ethoxy-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 6466465
N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 131926420
N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-ethoxybenzamide
CID 87025092
N-benzyl-2-(3-ethoxyphenoxy)-N-ethylacetamide
CID 112977716
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 78800898
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methoxybenzamide
CID 78800954
N-benzyl-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911691
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (CID 131945412) is N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is CCOc1cccc(CN(CC)C(=O)c2ccc(C#CC(C)(C)O)cc2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The InChIKey is DTNMBSQIPAWSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-5-24(17-19-8-7-9-21(16-19)27-6-2)22(25)20-12-10-18(11-13-20)14-15-23(3,4)26/h7-13,16,26H,5-6,17H2,1-4H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide has a molecular weight of 365.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 131945412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).