3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid

C26H28N2O4 — CID 91349332

IUPAC3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
SMILESC=C(NOCc1ccc(-c2cccc(OC)c2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H28N2O4/c1-19(22-10-6-20(7-11-22)17-27-15-14-26(29)30)28-32-18-21-8-12-23(13-9-21)24-4-3-5-25(16-24)31-2/h3-13,16,27-28H,1,14-15,17-18H2,2H3,(H,29,30)
InChIKeyNACOWWNBLIIRJU-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.62
Rot. Bonds12

About 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid

3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid (PubChem CID 91349332) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
PubChem CID91349332
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
SMILESC=C(NOCc1ccc(-c2cccc(OC)c2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H28N2O4/c1-19(22-10-6-20(7-11-22)17-27-15-14-26(29)30)28-32-18-21-8-12-23(13-9-21)24-4-3-5-25(16-24)31-2/h3-13,16,27-28H,1,14-15,17-18H2,2H3,(H,29,30)
InChIKeyNACOWWNBLIIRJU-UHFFFAOYSA-N
XLogP4.62
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid
CID 91232093
2-[3-[4-[1-(naphthalen-2-ylmethoxyamino)ethenyl]phenyl]phenyl]acetic acid
CID 91241436
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-[(3-methoxyphenyl)methylamino]butan-2-one
CID 115235732
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
3-methoxy-N-[2-[[4-(3-methoxyphenyl)benzoyl]amino]ethyl]benzamide
CID 134802561
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91283419
[4-(3-methoxyphenyl)phenyl]methanamine;hydrochloride
CID 71432523
4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
CID 60782976

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid (CID 91349332) is 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid is C=C(NOCc1ccc(-c2cccc(OC)c2)cc1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid?
The InChIKey is NACOWWNBLIIRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-19(22-10-6-20(7-11-22)17-27-15-14-26(29)30)28-32-18-21-8-12-23(13-9-21)24-4-3-5-25(16-24)31-2/h3-13,16,27-28H,1,14-15,17-18H2,2H3,(H,29,30).
What are the key properties of 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid?
3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 91349332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).