3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid

C22H23NO3 — CID 139325449

IUPAC3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(OC3=CCCC=C3)c2)cc1
InChIInChI=1S/C22H23NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h2,4-10,12-13,15,23H,1,3,11,14,16H2,(H,24,25)
InChIKeyMEMIDGRFZDUZOG-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.93
Rot. Bonds8

About 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid

3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid (PubChem CID 139325449) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid
PubChem CID139325449
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(OC3=CCCC=C3)c2)cc1
InChIInChI=1S/C22H23NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h2,4-10,12-13,15,23H,1,3,11,14,16H2,(H,24,25)
InChIKeyMEMIDGRFZDUZOG-UHFFFAOYSA-N
XLogP4.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
CID 24825506
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3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
3-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]propanoic acid
CID 119252327
3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid
CID 122044428
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid
CID 56639921
4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid
CID 154871443
trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11214877
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
N-(3-methylphenyl)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]acetamide
CID 46045434
N-(3-fluorophenyl)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]acetamide
CID 46045424

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid (CID 139325449) is 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2cccc(OC3=CCCC=C3)c2)cc1.
What is the InChIKey of 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is MEMIDGRFZDUZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h2,4-10,12-13,15,23H,1,3,11,14,16H2,(H,24,25).
What are the key properties of 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid?
3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyclohexa-1,5-dien-1-yloxyphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 139325449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).