2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid

C17H22Cl2N2O4 — CID 167766373

IUPAC2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O4/c1-2-20(10-17(23)24)13-5-7-21(8-6-13)16(22)11-25-15-9-12(18)3-4-14(15)19/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,23,24)
InChIKeyBLTJBXVQPUXWDL-UHFFFAOYSA-N
MW389.28 g/mol
LogP2.77
Rot. Bonds7

About 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid

2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 167766373) has the molecular formula C17H22Cl2N2O4 and a molecular weight of 389.28 g/mol. Its IUPAC name is 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid
PubChem CID167766373
Molecular FormulaC17H22Cl2N2O4
Molecular Weight389.28 g/mol
Exact Mass388.10
IUPAC Name2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O4/c1-2-20(10-17(23)24)13-5-7-21(8-6-13)16(22)11-25-15-9-12(18)3-4-14(15)19/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,23,24)
InChIKeyBLTJBXVQPUXWDL-UHFFFAOYSA-N
XLogP2.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dichlorophenoxy)acetyl]-N,N-dimethylpiperidine-4-carboxamide
CID 99165656
2-(2,5-dichlorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119542676
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55466170
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone;hydrochloride
CID 119621657
2-(2,5-dichlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706649
2-(2,5-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55672943
2-(2,5-dichlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43394139
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538465
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
2-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119644105

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid (CID 167766373) is 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is BLTJBXVQPUXWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O4/c1-2-20(10-17(23)24)13-5-7-21(8-6-13)16(22)11-25-15-9-12(18)3-4-14(15)19/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 389.28 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 167766373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).