2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid

C15H22N2O3 — CID 43532589

IUPAC2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
SMILESCN1CCCN(CCOc2ccccc2C(=O)O)CC1
InChIInChI=1S/C15H22N2O3/c1-16-7-4-8-17(10-9-16)11-12-20-14-6-3-2-5-13(14)15(18)19/h2-3,5-6H,4,7-12H2,1H3,(H,18,19)
InChIKeyTWCATZDIKSBYRS-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.40
Rot. Bonds5

About 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid

2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid (PubChem CID 43532589) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
PubChem CID43532589
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
SMILESCN1CCCN(CCOc2ccccc2C(=O)O)CC1
InChIInChI=1S/C15H22N2O3/c1-16-7-4-8-17(10-9-16)11-12-20-14-6-3-2-5-13(14)15(18)19/h2-3,5-6H,4,7-12H2,1H3,(H,18,19)
InChIKeyTWCATZDIKSBYRS-UHFFFAOYSA-N
XLogP1.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
CID 91792612
2-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid (CID 43532589) is 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid is CN1CCCN(CCOc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid?
The InChIKey is TWCATZDIKSBYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16-7-4-8-17(10-9-16)11-12-20-14-6-3-2-5-13(14)15(18)19/h2-3,5-6H,4,7-12H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid?
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 43532589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).