N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide

C21H23NO2 — CID 113396883

IUPACN-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)N(Cc2ccccc2)C(C)C)ccc1C#CCO
InChIInChI=1S/C21H23NO2/c1-16(2)22(15-18-8-5-4-6-9-18)21(24)20-12-11-19(10-7-13-23)17(3)14-20/h4-6,8-9,11-12,14,16,23H,13,15H2,1-3H3
InChIKeyLLTYXLZSXLVSEX-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.39
Rot. Bonds4

About N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide

N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide (PubChem CID 113396883) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide
PubChem CID113396883
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC NameN-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)N(Cc2ccccc2)C(C)C)ccc1C#CCO
InChIInChI=1S/C21H23NO2/c1-16(2)22(15-18-8-5-4-6-9-18)21(24)20-12-11-19(10-7-13-23)17(3)14-20/h4-6,8-9,11-12,14,16,23H,13,15H2,1-3H3
InChIKeyLLTYXLZSXLVSEX-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.39
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

N-benzyl-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81457215
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
CID 81295387
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide
CID 107020657
N-benzyl-2-methyl-N-propan-2-ylbenzamide
CID 562391
4-N-benzyl-1-N-methyl-1-N-phenyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109048603
3-N-benzyl-1-N-(2-methylphenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109056154
N-benzyl-4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 30099628
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82938027
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]-N-propan-2-ylbenzamide
CID 46989736
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide (CID 113396883) is N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide is Cc1cc(C(=O)N(Cc2ccccc2)C(C)C)ccc1C#CCO.
What is the InChIKey of N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide?
The InChIKey is LLTYXLZSXLVSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16(2)22(15-18-8-5-4-6-9-18)21(24)20-12-11-19(10-7-13-23)17(3)14-20/h4-6,8-9,11-12,14,16,23H,13,15H2,1-3H3.
What are the key properties of N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide?
N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 321.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 113396883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).