4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid

C15H20N2O4 — CID 62968342

IUPAC4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)N2CCCOCC2)cc1
InChIInChI=1S/C15H20N2O4/c18-14(19)13-4-2-12(3-5-13)6-7-16-15(20)17-8-1-10-21-11-9-17/h2-5H,1,6-11H2,(H,16,20)(H,18,19)
InChIKeyCDKDDFMCTOVHJT-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.36
Rot. Bonds4

About 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid

4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid (PubChem CID 62968342) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid
PubChem CID62968342
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)N2CCCOCC2)cc1
InChIInChI=1S/C15H20N2O4/c18-14(19)13-4-2-12(3-5-13)6-7-16-15(20)17-8-1-10-21-11-9-17/h2-5H,1,6-11H2,(H,16,20)(H,18,19)
InChIKeyCDKDDFMCTOVHJT-UHFFFAOYSA-N
XLogP1.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 166240238
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
CID 174672061
N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472
2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374918
4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524
N-(2-pyridin-3-ylethyl)morpholine-4-carboxamide
CID 110872249
N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258758
3-[4-(morpholine-4-carbonyl)phenyl]propanoic acid
CID 28760123
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62986957
N-[4-(2-phenylethylcarbamoylamino)cyclohexyl]morpholine-4-carboxamide
CID 23766297
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid (CID 62968342) is 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)N2CCCOCC2)cc1.
What is the InChIKey of 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid?
The InChIKey is CDKDDFMCTOVHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-14(19)13-4-2-12(3-5-13)6-7-16-15(20)17-8-1-10-21-11-9-17/h2-5H,1,6-11H2,(H,16,20)(H,18,19).
What are the key properties of 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid?
4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 62968342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).