2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide

C16H17N3O2 — CID 81111698

IUPAC2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide
SMILESCc1ccc(C#CCCO)c(C(=O)NCc2cnc[nH]2)c1
InChIInChI=1S/C16H17N3O2/c1-12-5-6-13(4-2-3-7-20)15(8-12)16(21)18-10-14-9-17-11-19-14/h5-6,8-9,11,20H,3,7,10H2,1H3,(H,17,19)(H,18,21)
InChIKeyJYVYZDDFJFISDN-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.38
Rot. Bonds4

About 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide

2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide (PubChem CID 81111698) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide
PubChem CID81111698
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide
SMILESCc1ccc(C#CCCO)c(C(=O)NCc2cnc[nH]2)c1
InChIInChI=1S/C16H17N3O2/c1-12-5-6-13(4-2-3-7-20)15(8-12)16(21)18-10-14-9-17-11-19-14/h5-6,8-9,11,20H,3,7,10H2,1H3,(H,17,19)(H,18,21)
InChIKeyJYVYZDDFJFISDN-UHFFFAOYSA-N
XLogP1.38
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81292108
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
N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111564
N-(2-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111580
2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide
CID 81112972
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106376081
3-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)pyridine-2-carboxamide
CID 107522748
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 79978528
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
CID 107589604

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide (CID 81111698) is 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide is Cc1ccc(C#CCCO)c(C(=O)NCc2cnc[nH]2)c1.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide?
The InChIKey is JYVYZDDFJFISDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-5-6-13(4-2-3-7-20)15(8-12)16(21)18-10-14-9-17-11-19-14/h5-6,8-9,11,20H,3,7,10H2,1H3,(H,17,19)(H,18,21).
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide?
2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide has a molecular weight of 283.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide is sourced from PubChem (CID 81111698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).