2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate

C23H32ClNO5 — CID 144797645

IUPAC2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate
SMILESCC.CN(CCc1ccc(OCc2cccc(Cl)c2)cc1)CC(=O)O.COC(C)=O
InChIInChI=1S/C18H20ClNO3.C3H6O2.C2H6/c1-20(12-18(21)22)10-9-14-5-7-17(8-6-14)23-13-15-3-2-4-16(19)11-15;1-3(4)5-2;1-2/h2-8,11H,9-10,12-13H2,1H3,(H,21,22);1-2H3;1-2H3
InChIKeyZSJMYIAUOZOYPM-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.68
Rot. Bonds8

About 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate

2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate (PubChem CID 144797645) has the molecular formula C23H32ClNO5 and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate.

Molecular Properties

Compound Name2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate
PubChem CID144797645
Molecular FormulaC23H32ClNO5
Molecular Weight437.96 g/mol
Exact Mass437.20
IUPAC Name2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate
SMILESCC.CN(CCc1ccc(OCc2cccc(Cl)c2)cc1)CC(=O)O.COC(C)=O
InChIInChI=1S/C18H20ClNO3.C3H6O2.C2H6/c1-20(12-18(21)22)10-9-14-5-7-17(8-6-14)23-13-15-3-2-4-16(19)11-15;1-3(4)5-2;1-2/h2-8,11H,9-10,12-13H2,1H3,(H,21,22);1-2H3;1-2H3
InChIKeyZSJMYIAUOZOYPM-UHFFFAOYSA-N
XLogP4.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[(3-methoxyphenyl)methoxy]phenyl]ethyl-methylamino]acetic acid
CID 138600594
2-[2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid
CID 138600610
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044
2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]-N-methylacetamide
CID 10639305
4-[4-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 15059553
4-[(3-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 56644738
2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]-N-methylacetamide;hydrochloride
CID 139767883
(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-N-hydroxy-N-methylprop-2-enamide
CID 5469774
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-phenylmethoxybenzamide
CID 33284692
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 26512391

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate?
The IUPAC name of 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate (CID 144797645) is 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate.
What is the SMILES notation for 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate?
The canonical SMILES for 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate is CC.CN(CCc1ccc(OCc2cccc(Cl)c2)cc1)CC(=O)O.COC(C)=O.
What is the InChIKey of 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate?
The InChIKey is ZSJMYIAUOZOYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3.C3H6O2.C2H6/c1-20(12-18(21)22)10-9-14-5-7-17(8-6-14)23-13-15-3-2-4-16(19)11-15;1-3(4)5-2;1-2/h2-8,11H,9-10,12-13H2,1H3,(H,21,22);1-2H3;1-2H3.
What are the key properties of 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate?
2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate has a molecular weight of 437.96 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid;ethane;methyl acetate is sourced from PubChem (CID 144797645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).