4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid

C14H18N2O4 — CID 65366467

IUPAC4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid
SMILESO=C1CN(CCOc2ccc(C(=O)O)cc2)CCCN1
InChIInChI=1S/C14H18N2O4/c17-13-10-16(7-1-6-15-13)8-9-20-12-4-2-11(3-5-12)14(18)19/h2-5H,1,6-10H2,(H,15,17)(H,18,19)
InChIKeyYIDJBHFZOMSWRU-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.59
Rot. Bonds5

About 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid

4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid (PubChem CID 65366467) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid
PubChem CID65366467
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid
SMILESO=C1CN(CCOc2ccc(C(=O)O)cc2)CCCN1
InChIInChI=1S/C14H18N2O4/c17-13-10-16(7-1-6-15-13)8-9-20-12-4-2-11(3-5-12)14(18)19/h2-5H,1,6-10H2,(H,15,17)(H,18,19)
InChIKeyYIDJBHFZOMSWRU-UHFFFAOYSA-N
XLogP0.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one
CID 62898000
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154639
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 81096927
4-[3-(4-aminophenoxy)propyl]piperazin-2-one
CID 43365531
4-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 14574145
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid (CID 65366467) is 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid is O=C1CN(CCOc2ccc(C(=O)O)cc2)CCCN1.
What is the InChIKey of 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid?
The InChIKey is YIDJBHFZOMSWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13-10-16(7-1-6-15-13)8-9-20-12-4-2-11(3-5-12)14(18)19/h2-5H,1,6-10H2,(H,15,17)(H,18,19).
What are the key properties of 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid?
4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 65366467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).