2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid

C27H31NO3 — CID 19046436

IUPAC2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid
SMILESCc1cc(C)cc(COCC(C(c2ccccc2)c2ccccc2)N(C)CC(=O)O)c1
InChIInChI=1S/C27H31NO3/c1-20-14-21(2)16-22(15-20)18-31-19-25(28(3)17-26(29)30)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,25,27H,17-19H2,1-3H3,(H,29,30)
InChIKeyOQIUDQAHDABHHG-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.04
Rot. Bonds10

About 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid

2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid (PubChem CID 19046436) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid
PubChem CID19046436
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid
SMILESCc1cc(C)cc(COCC(C(c2ccccc2)c2ccccc2)N(C)CC(=O)O)c1
InChIInChI=1S/C27H31NO3/c1-20-14-21(2)16-22(15-20)18-31-19-25(28(3)17-26(29)30)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,25,27H,17-19H2,1-3H3,(H,29,30)
InChIKeyOQIUDQAHDABHHG-UHFFFAOYSA-N
XLogP5.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Fenbutrazate
CID 20395
Difeterol
CID 208836
4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetic acid
CID 10141196
[(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine
CID 9976640
[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-acetic acid methyl ester
CID 10696382
(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1,1-diphenylpropan-2-amine
CID 44346551
3-[(3,5-dimethylphenyl)methoxy]-N,N-dimethyl-1,1-diphenylpropan-2-amine
CID 9799676
N-[1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-acetamide
CID 21753665
2-[1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethylamino]-acetamide
CID 44299273
[(R)-1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-dimethyl-amine
CID 44299875
[1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-methyl-amine
CID 44299943
[1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-ethyl-amine
CID 44299969

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid (CID 19046436) is 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid is Cc1cc(C)cc(COCC(C(c2ccccc2)c2ccccc2)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid?
The InChIKey is OQIUDQAHDABHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-20-14-21(2)16-22(15-20)18-31-19-25(28(3)17-26(29)30)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,25,27H,17-19H2,1-3H3,(H,29,30).
What are the key properties of 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid?
2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid has a molecular weight of 417.55 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 19046436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).