2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid

C20H31ClN2O4 — CID 122042957

IUPAC2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCCCOc1c(Cl)cc(CN2CCC(N(C)CC(=O)O)CC2)cc1OCC
InChIInChI=1S/C20H31ClN2O4/c1-4-10-27-20-17(21)11-15(12-18(20)26-5-2)13-23-8-6-16(7-9-23)22(3)14-19(24)25/h11-12,16H,4-10,13-14H2,1-3H3,(H,24,25)
InChIKeyQDFZAGSJORQTHL-UHFFFAOYSA-N
MW398.93 g/mol
LogP3.51
Rot. Bonds10

About 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid

2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid (PubChem CID 122042957) has the molecular formula C20H31ClN2O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
PubChem CID122042957
Molecular FormulaC20H31ClN2O4
Molecular Weight398.93 g/mol
Exact Mass398.20
IUPAC Name2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCCCOc1c(Cl)cc(CN2CCC(N(C)CC(=O)O)CC2)cc1OCC
InChIInChI=1S/C20H31ClN2O4/c1-4-10-27-20-17(21)11-15(12-18(20)26-5-2)13-23-8-6-16(7-9-23)22(3)14-19(24)25/h11-12,16H,4-10,13-14H2,1-3H3,(H,24,25)
InChIKeyQDFZAGSJORQTHL-UHFFFAOYSA-N
XLogP3.51
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042960
2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043450
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-[[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042922
2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042871
1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 122046862
2-[[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042958
3-chloro-5-ethoxy-N-[3-(morpholin-4-ylmethyl)phenyl]-4-propoxybenzamide
CID 60585731
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]cyclopropanamine
CID 29226592
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid (CID 122042957) is 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid is CCCOc1c(Cl)cc(CN2CCC(N(C)CC(=O)O)CC2)cc1OCC.
What is the InChIKey of 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The InChIKey is QDFZAGSJORQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O4/c1-4-10-27-20-17(21)11-15(12-18(20)26-5-2)13-23-8-6-16(7-9-23)22(3)14-19(24)25/h11-12,16H,4-10,13-14H2,1-3H3,(H,24,25).
What are the key properties of 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid has a molecular weight of 398.93 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122042957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).