4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid

C20H22N2O5 — CID 122075807

IUPAC4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C20H22N2O5/c23-19(24)15-8-6-14(7-9-15)12-21-20(25)22-16-3-1-4-17(11-16)27-13-18-5-2-10-26-18/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,23,24)(H2,21,22,25)
InChIKeyUIMPJMSFLMWDTR-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.26
Rot. Bonds7

About 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid

4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122075807) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid
PubChem CID122075807
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C20H22N2O5/c23-19(24)15-8-6-14(7-9-15)12-21-20(25)22-16-3-1-4-17(11-16)27-13-18-5-2-10-26-18/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,23,24)(H2,21,22,25)
InChIKeyUIMPJMSFLMWDTR-UHFFFAOYSA-N
XLogP3.26
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3-chlorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
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CID 46802911

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid (CID 122075807) is 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)Nc1cccc(OCC2CCCO2)c1.
What is the InChIKey of 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is UIMPJMSFLMWDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c23-19(24)15-8-6-14(7-9-15)12-21-20(25)22-16-3-1-4-17(11-16)27-13-18-5-2-10-26-18/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122075807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).