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

C15H20N2O4 — CID 115294524

IUPAC4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
SMILESNC1(C(=O)NCCc2ccc(C(=O)O)cc2)CCOCC1
InChIInChI=1S/C15H20N2O4/c16-15(6-9-21-10-7-15)14(20)17-8-5-11-1-3-12(4-2-11)13(18)19/h1-4H,5-10,16H2,(H,17,20)(H,18,19)
InChIKeyCCDCMBGJRLUHEM-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.55
Rot. Bonds5

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

4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 115294524) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID115294524
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
SMILESNC1(C(=O)NCCc2ccc(C(=O)O)cc2)CCOCC1
InChIInChI=1S/C15H20N2O4/c16-15(6-9-21-10-7-15)14(20)17-8-5-11-1-3-12(4-2-11)13(18)19/h1-4H,5-10,16H2,(H,17,20)(H,18,19)
InChIKeyCCDCMBGJRLUHEM-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-amino-N-[2-(3,5-difluorophenyl)ethyl]oxane-4-carboxamide
CID 115294826
2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294978
4-[2-[[2-(1-aminocyclopentyl)acetyl]amino]ethyl]benzoic acid
CID 64677981
1-amino-N-[2-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189921
1-amino-N-[2-(4-propylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189931
4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid
CID 62968342
4-amino-N-(2-pyridin-2-ylethyl)oxane-4-carboxamide
CID 113280565
4-amino-N-(2-aminoethyl)oxane-4-carboxamide
CID 115294627
4-amino-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 115293654
1-amino-N-[2-(4-chlorophenyl)ethyl]cyclobutane-1-carboxamide
CID 81172071
4-amino-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 115556917
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid (CID 115294524) is 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid is NC1(C(=O)NCCc2ccc(C(=O)O)cc2)CCOCC1.
What is the InChIKey of 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is CCDCMBGJRLUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-15(6-9-21-10-7-15)14(20)17-8-5-11-1-3-12(4-2-11)13(18)19/h1-4H,5-10,16H2,(H,17,20)(H,18,19).
What are the key properties of 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid?
4-[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 4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 115294524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).