2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid

C15H20N2O4 — CID 115294978

IUPAC2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
SMILESNC1(C(=O)NCCc2ccccc2C(=O)O)CCOCC1
InChIInChI=1S/C15H20N2O4/c16-15(6-9-21-10-7-15)14(20)17-8-5-11-3-1-2-4-12(11)13(18)19/h1-4H,5-10,16H2,(H,17,20)(H,18,19)
InChIKeyWBOFGRFHYOOKAI-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.55
Rot. Bonds5

About 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid

2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 115294978) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID115294978
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
SMILESNC1(C(=O)NCCc2ccccc2C(=O)O)CCOCC1
InChIInChI=1S/C15H20N2O4/c16-15(6-9-21-10-7-15)14(20)17-8-5-11-3-1-2-4-12(11)13(18)19/h1-4H,5-10,16H2,(H,17,20)(H,18,19)
InChIKeyWBOFGRFHYOOKAI-UHFFFAOYSA-N
XLogP0.55
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524
4-amino-N-(2-pyridin-2-ylethyl)oxane-4-carboxamide
CID 113280565
2-[2-[[2-(1-aminocyclopentyl)acetyl]amino]ethyl]benzoic acid
CID 64676697
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 65463974
2-[2-[(2-amino-1-methylcyclopentanecarbonyl)amino]ethyl]benzoic acid
CID 82759376
3-amino-N-[2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 64893613
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 60867022
2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
CID 78966496
4-(aminomethyl)-N-[2-(2-chlorophenyl)ethyl]oxane-4-carboxamide
CID 120921537
4-amino-N-[2-(3,5-difluorophenyl)ethyl]oxane-4-carboxamide
CID 115294826
3-amino-N-(2-thiophen-2-ylethyl)oxolane-3-carboxamide
CID 64892897
3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115293785

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid (CID 115294978) is 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid is NC1(C(=O)NCCc2ccccc2C(=O)O)CCOCC1.
What is the InChIKey of 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is WBOFGRFHYOOKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-15(6-9-21-10-7-15)14(20)17-8-5-11-3-1-2-4-12(11)13(18)19/h1-4H,5-10,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid?
2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 115294978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).