4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid

C24H24N2O4 — CID 70639123

IUPAC4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid
SMILESC/N=C(\N)C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C24H24N2O4/c1-26-24(25)22(15-23(27)28)18-10-12-19(13-11-18)29-16-17-6-5-9-21(14-17)30-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3,(H2,25,26)(H,27,28)
InChIKeyRYDQVYNMHNJWGV-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.60
Rot. Bonds9

About 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid

4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid (PubChem CID 70639123) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid
PubChem CID70639123
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid
SMILESC/N=C(\N)C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C24H24N2O4/c1-26-24(25)22(15-23(27)28)18-10-12-19(13-11-18)29-16-17-6-5-9-21(14-17)30-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3,(H2,25,26)(H,27,28)
InChIKeyRYDQVYNMHNJWGV-UHFFFAOYSA-N
XLogP4.60
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 59132673
3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
CID 143106387
(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 59132784
ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate
CID 89292981
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane
CID 143640878
N'-hydroxy-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanimidamide
CID 87286412
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
4-oxo-3-phenyl-4-(3-phenylmethoxyphenyl)butanoic acid
CID 10689868
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid?
The IUPAC name of 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid (CID 70639123) is 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid is C/N=C(\N)C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid?
The InChIKey is RYDQVYNMHNJWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-26-24(25)22(15-23(27)28)18-10-12-19(13-11-18)29-16-17-6-5-9-21(14-17)30-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3,(H2,25,26)(H,27,28).
What are the key properties of 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid?
4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 70639123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).