2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid

C15H20N2O3 — CID 62515359

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
SMILESCC(=O)N1CCCN(c2ccc(C)cc2C(=O)O)CC1
InChIInChI=1S/C15H20N2O3/c1-11-4-5-14(13(10-11)15(19)20)17-7-3-6-16(8-9-17)12(2)18/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)
InChIKeyBXVAEOZOHFRSJO-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.75
Rot. Bonds2

About 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid

2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid (PubChem CID 62515359) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
PubChem CID62515359
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
SMILESCC(=O)N1CCCN(c2ccc(C)cc2C(=O)O)CC1
InChIInChI=1S/C15H20N2O3/c1-11-4-5-14(13(10-11)15(19)20)17-7-3-6-16(8-9-17)12(2)18/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)
InChIKeyBXVAEOZOHFRSJO-UHFFFAOYSA-N
XLogP1.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-2-piperidin-1-ylphenyl)ethanone
CID 117309750
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
CID 46363216
2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid
CID 79687578
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
2-(4-aminopiperidin-1-yl)-5-methylbenzoic acid
CID 55082978
5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
CID 79687790
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
1-(4-methyl-2-prop-1-en-2-ylphenyl)pyrrolidine
CID 145007823
1-methyl-4-(4-methyl-2-prop-1-en-2-ylphenyl)-1,4-diazepane
CID 134507640

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid (CID 62515359) is 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid is CC(=O)N1CCCN(c2ccc(C)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid?
The InChIKey is BXVAEOZOHFRSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-4-5-14(13(10-11)15(19)20)17-7-3-6-16(8-9-17)12(2)18/h4-5,10H,3,6-9H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid?
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid is sourced from PubChem (CID 62515359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).