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

C20H32N2O4 — CID 122043452

IUPAC2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCOc1cccc(CN2CCCC(N(C)CC(=O)O)CC2)c1OC(C)C
InChIInChI=1S/C20H32N2O4/c1-15(2)26-20-16(7-5-9-18(20)25-4)13-22-11-6-8-17(10-12-22)21(3)14-19(23)24/h5,7,9,15,17H,6,8,10-14H2,1-4H3,(H,23,24)
InChIKeyCIPISKIQFOIPJR-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.85
Rot. Bonds8

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

2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043452) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043452
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCOc1cccc(CN2CCCC(N(C)CC(=O)O)CC2)c1OC(C)C
InChIInChI=1S/C20H32N2O4/c1-15(2)26-20-16(7-5-9-18(20)25-4)13-22-11-6-8-17(10-12-22)21(3)14-19(23)24/h5,7,9,15,17H,6,8,10-14H2,1-4H3,(H,23,24)
InChIKeyCIPISKIQFOIPJR-UHFFFAOYSA-N
XLogP2.85
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

Analyze 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176
2-[[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042861
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043403
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid
CID 17369350
2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043450
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
CID 123132441
2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid
CID 122043501
1-[(2,3-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)piperidine;oxalic acid
CID 2910657
1-[(2,3-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 17366738
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043452) is 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid is COc1cccc(CN2CCCC(N(C)CC(=O)O)CC2)c1OC(C)C.
What is the InChIKey of 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is CIPISKIQFOIPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-15(2)26-20-16(7-5-9-18(20)25-4)13-22-11-6-8-17(10-12-22)21(3)14-19(23)24/h5,7,9,15,17H,6,8,10-14H2,1-4H3,(H,23,24).
What are the key properties of 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 364.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).