2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid

C17H22N2O2 — CID 131743956

IUPAC2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid
SMILESCc1ccc(C#CCN2CCCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C17H22N2O2/c1-14-6-7-15(13-16(14)17(20)21)5-3-9-19-10-4-8-18(2)11-12-19/h6-7,13H,4,8-12H2,1-2H3,(H,20,21)
InChIKeyOEVLLFOTEYWGDO-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.68
Rot. Bonds2

About 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid

2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid (PubChem CID 131743956) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid
PubChem CID131743956
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid
SMILESCc1ccc(C#CCN2CCCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C17H22N2O2/c1-14-6-7-15(13-16(14)17(20)21)5-3-9-19-10-4-8-18(2)11-12-19/h6-7,13H,4,8-12H2,1-2H3,(H,20,21)
InChIKeyOEVLLFOTEYWGDO-UHFFFAOYSA-N
XLogP1.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.68
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

2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid
CID 82052169
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
CID 142718219
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
2-nitroso-5-(3-piperidin-1-ylprop-1-ynyl)phenol
CID 144706704
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60816117
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
CID 65311302
N,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67106005
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid?
The IUPAC name of 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid (CID 131743956) is 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid is Cc1ccc(C#CCN2CCCN(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid?
The InChIKey is OEVLLFOTEYWGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-14-6-7-15(13-16(14)17(20)21)5-3-9-19-10-4-8-18(2)11-12-19/h6-7,13H,4,8-12H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid?
2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid has a molecular weight of 286.38 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid is sourced from PubChem (CID 131743956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).