2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid

C30H36N2O4 — CID 156725341

IUPAC2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid
SMILESC/C=C(/COc1cc(OC)ccc1CC(=O)O)c1cc(-c2cccc(CN)c2)cc(NCCC)c1C
InChIInChI=1S/C30H36N2O4/c1-5-12-32-28-15-25(23-9-7-8-21(13-23)18-31)14-27(20(28)3)22(6-2)19-36-29-17-26(35-4)11-10-24(29)16-30(33)34/h6-11,13-15,17,32H,5,12,16,18-19,31H2,1-4H3,(H,33,34)/b22-6-
InChIKeySCONYFIYXPKNNT-HCDFXORVSA-N
MW488.63 g/mol
LogP6.06
Rot. Bonds12

About 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid

2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid (PubChem CID 156725341) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid
PubChem CID156725341
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid
SMILESC/C=C(/COc1cc(OC)ccc1CC(=O)O)c1cc(-c2cccc(CN)c2)cc(NCCC)c1C
InChIInChI=1S/C30H36N2O4/c1-5-12-32-28-15-25(23-9-7-8-21(13-23)18-31)14-27(20(28)3)22(6-2)19-36-29-17-26(35-4)11-10-24(29)16-30(33)34/h6-11,13-15,17,32H,5,12,16,18-19,31H2,1-4H3,(H,33,34)/b22-6-
InChIKeySCONYFIYXPKNNT-HCDFXORVSA-N
XLogP6.06
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane
CID 156725244
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate
CID 156725358
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
2-[2-(aminomethyl)-5-methoxyphenoxy]-N-butylacetamide
CID 61485483
5-methoxy-2-(propylamino)benzoic acid
CID 54594237
2-[4-(aminomethyl)-2-ethoxyphenyl]acetic acid
CID 141481719
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 144778291
2-[2-(aminomethyl)-5-methoxyphenoxy]-N-pentan-3-ylacetamide
CID 61486869
2-[5-methoxy-2-(propylaminomethyl)phenoxy]-N-methylacetamide
CID 61268168
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid (CID 156725341) is 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid is C/C=C(/COc1cc(OC)ccc1CC(=O)O)c1cc(-c2cccc(CN)c2)cc(NCCC)c1C.
What is the InChIKey of 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is SCONYFIYXPKNNT-HCDFXORVSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-5-12-32-28-15-25(23-9-7-8-21(13-23)18-31)14-27(20(28)3)22(6-2)19-36-29-17-26(35-4)11-10-24(29)16-30(33)34/h6-11,13-15,17,32H,5,12,16,18-19,31H2,1-4H3,(H,33,34)/b22-6-.
What are the key properties of 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid?
2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 488.63 g/mol, XLogP of 6.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 156725341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).