2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride

C22H25Cl3N2O4 — CID 52949709

IUPAC2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(c1cccc(OCC(=O)O)c1)N1CCCC1.Cl
InChIInChI=1S/C22H24Cl2N2O4.ClH/c1-25(20(27)12-15-7-8-18(23)19(24)11-15)22(26-9-2-3-10-26)16-5-4-6-17(13-16)30-14-21(28)29;/h4-8,11,13,22H,2-3,9-10,12,14H2,1H3,(H,28,29);1H
InChIKeySICIHYIRHKOCJB-UHFFFAOYSA-N
MW487.81 g/mol
LogP4.67
Rot. Bonds8

About 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride

2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride (PubChem CID 52949709) has the molecular formula C22H25Cl3N2O4 and a molecular weight of 487.81 g/mol. Its IUPAC name is 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride
PubChem CID52949709
Molecular FormulaC22H25Cl3N2O4
Molecular Weight487.81 g/mol
Exact Mass486.09
IUPAC Name2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(c1cccc(OCC(=O)O)c1)N1CCCC1.Cl
InChIInChI=1S/C22H24Cl2N2O4.ClH/c1-25(20(27)12-15-7-8-18(23)19(24)11-15)22(26-9-2-3-10-26)16-5-4-6-17(13-16)30-14-21(28)29;/h4-8,11,13,22H,2-3,9-10,12,14H2,1H3,(H,28,29);1H
InChIKeySICIHYIRHKOCJB-UHFFFAOYSA-N
XLogP4.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.81
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride (CID 52949709) is 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(c1cccc(OCC(=O)O)c1)N1CCCC1.Cl.
What is the InChIKey of 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is SICIHYIRHKOCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4.ClH/c1-25(20(27)12-15-7-8-18(23)19(24)11-15)22(26-9-2-3-10-26)16-5-4-6-17(13-16)30-14-21(28)29;/h4-8,11,13,22H,2-3,9-10,12,14H2,1H3,(H,28,29);1H.
What are the key properties of 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride?
2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 487.81 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-pyrrolidin-1-ylmethyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 52949709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).