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

C20H32N2O4 — CID 122043450

IUPAC2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCCCOc1cc(CN2CCCC(N(C)CC(=O)O)CC2)ccc1OC
InChIInChI=1S/C20H32N2O4/c1-4-12-26-19-13-16(7-8-18(19)25-3)14-22-10-5-6-17(9-11-22)21(2)15-20(23)24/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3,(H,23,24)
InChIKeyBAYBXKIHMUVDEM-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.85
Rot. Bonds9

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

2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043450) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043450
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCCCOc1cc(CN2CCCC(N(C)CC(=O)O)CC2)ccc1OC
InChIInChI=1S/C20H32N2O4/c1-4-12-26-19-13-16(7-8-18(19)25-3)14-22-10-5-6-17(9-11-22)21(2)15-20(23)24/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3,(H,23,24)
InChIKeyBAYBXKIHMUVDEM-UHFFFAOYSA-N
XLogP2.85
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.85
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-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042957
2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid
CID 122043501
1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97279782
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043403
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043450) is 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid is CCCOc1cc(CN2CCCC(N(C)CC(=O)O)CC2)ccc1OC.
What is the InChIKey of 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is BAYBXKIHMUVDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-4-12-26-19-13-16(7-8-18(19)25-3)14-22-10-5-6-17(9-11-22)21(2)15-20(23)24/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3,(H,23,24).
What are the key properties of 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 364.49 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).