2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid

C20H31FN2O3 — CID 122043501

IUPAC2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid
SMILESCOc1ccc(CC(C)CN2CCCC(N(C)CC(=O)O)CC2)cc1F
InChIInChI=1S/C20H31FN2O3/c1-15(11-16-6-7-19(26-3)18(21)12-16)13-23-9-4-5-17(8-10-23)22(2)14-20(24)25/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3,(H,24,25)
InChIKeyDEUGLTUYVNZDRL-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.88
Rot. Bonds8

About 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043501) has the molecular formula C20H31FN2O3 and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043501
Molecular FormulaC20H31FN2O3
Molecular Weight366.48 g/mol
Exact Mass366.23
IUPAC Name2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid
SMILESCOc1ccc(CC(C)CN2CCCC(N(C)CC(=O)O)CC2)cc1F
InChIInChI=1S/C20H31FN2O3/c1-15(11-16-6-7-19(26-3)18(21)12-16)13-23-9-4-5-17(8-10-23)22(2)14-20(24)25/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3,(H,24,25)
InChIKeyDEUGLTUYVNZDRL-UHFFFAOYSA-N
XLogP2.88
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043450
2-[cyclopentyl-[1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetic acid
CID 65058595
(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 97314808
2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043452
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
CID 122047157
N-cyclohexyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795729
1-[3-(3-ethoxy-4-methoxyphenyl)-2-methylpropyl]piperidine
CID 135225295
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043403
(3S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
CID 51635760

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid (CID 122043501) is 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid is COc1ccc(CC(C)CN2CCCC(N(C)CC(=O)O)CC2)cc1F.
What is the InChIKey of 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is DEUGLTUYVNZDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O3/c1-15(11-16-6-7-19(26-3)18(21)12-16)13-23-9-4-5-17(8-10-23)22(2)14-20(24)25/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3,(H,24,25).
What are the key properties of 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 366.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).