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

C19H29ClN2O4 — CID 122042960

IUPAC2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCCCOc1c(Cl)cc(CN2CCC(N(C)CC(=O)O)CC2)cc1OC
InChIInChI=1S/C19H29ClN2O4/c1-4-9-26-19-16(20)10-14(11-17(19)25-3)12-22-7-5-15(6-8-22)21(2)13-18(23)24/h10-11,15H,4-9,12-13H2,1-3H3,(H,23,24)
InChIKeyOOKATRWUUBLXFC-UHFFFAOYSA-N
MW384.90 g/mol
LogP3.12
Rot. Bonds9

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

2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid (PubChem CID 122042960) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is 2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
PubChem CID122042960
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Name2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCCCOc1c(Cl)cc(CN2CCC(N(C)CC(=O)O)CC2)cc1OC
InChIInChI=1S/C19H29ClN2O4/c1-4-9-26-19-16(20)10-14(11-17(19)25-3)12-22-7-5-15(6-8-22)21(2)13-18(23)24/h10-11,15H,4-9,12-13H2,1-3H3,(H,23,24)
InChIKeyOOKATRWUUBLXFC-UHFFFAOYSA-N
XLogP3.12
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042957
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
2-[[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042958
3-chloro-N-cyclopropyl-5-methoxy-4-propoxy-N-(pyridin-4-ylmethyl)benzamide
CID 55412139
2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-cyclopropylamino]acetic acid
CID 119195213
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042847

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid (CID 122042960) is 2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid is CCCOc1c(Cl)cc(CN2CCC(N(C)CC(=O)O)CC2)cc1OC.
What is the InChIKey of 2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The InChIKey is OOKATRWUUBLXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O4/c1-4-9-26-19-16(20)10-14(11-17(19)25-3)12-22-7-5-15(6-8-22)21(2)13-18(23)24/h10-11,15H,4-9,12-13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
2-[[1-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid has a molecular weight of 384.90 g/mol, XLogP of 3.12, 9 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-methoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122042960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).