N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide

C17H21NO2 — CID 81111564

IUPACN-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
SMILESCc1ccc(C#CCCO)c(C(=O)NCC2CCC2)c1
InChIInChI=1S/C17H21NO2/c1-13-8-9-15(7-2-3-10-19)16(11-13)17(20)18-12-14-5-4-6-14/h8-9,11,14,19H,3-6,10,12H2,1H3,(H,18,20)
InChIKeyDWHWRNVSVBIWPK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.26
Rot. Bonds4

About N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide

N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide (PubChem CID 81111564) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
PubChem CID81111564
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC NameN-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
SMILESCc1ccc(C#CCCO)c(C(=O)NCC2CCC2)c1
InChIInChI=1S/C17H21NO2/c1-13-8-9-15(7-2-3-10-19)16(11-13)17(20)18-12-14-5-4-6-14/h8-9,11,14,19H,3-6,10,12H2,1H3,(H,18,20)
InChIKeyDWHWRNVSVBIWPK-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.26
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

N-(2-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111580
N-(2-cyclopentylethyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111235
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide
CID 107297862
2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide
CID 81112469
N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81112055
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 81112702
2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide
CID 81111698
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 81112587
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 61342842
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The IUPAC name of N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide (CID 81111564) is N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide.
What is the SMILES notation for N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The canonical SMILES for N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide is Cc1ccc(C#CCCO)c(C(=O)NCC2CCC2)c1.
What is the InChIKey of N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The InChIKey is DWHWRNVSVBIWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-8-9-15(7-2-3-10-19)16(11-13)17(20)18-12-14-5-4-6-14/h8-9,11,14,19H,3-6,10,12H2,1H3,(H,18,20).
What are the key properties of N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide has a molecular weight of 271.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide is sourced from PubChem (CID 81111564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).