2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid

C19H28N2O4 — CID 129489300

IUPAC2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
SMILESCOc1cccc(CN(C)C(=O)CN2CCC[C@@H](CC(=O)O)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-20(13-16-5-3-7-17(11-16)25-2)18(22)14-21-9-4-6-15(8-10-21)12-19(23)24/h3,5,7,11,15H,4,6,8-10,12-14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyLCMSFHIDGIDQLC-OAHLLOKOSA-N
MW348.44 g/mol
LogP2.23
Rot. Bonds7

About 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid

2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid (PubChem CID 129489300) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
PubChem CID129489300
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
SMILESCOc1cccc(CN(C)C(=O)CN2CCC[C@@H](CC(=O)O)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-20(13-16-5-3-7-17(11-16)25-2)18(22)14-21-9-4-6-15(8-10-21)12-19(23)24/h3,5,7,11,15H,4,6,8-10,12-14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyLCMSFHIDGIDQLC-OAHLLOKOSA-N
XLogP2.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid with MolForge

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Related Compounds

2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 129489255
2-[1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 120953592
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972335
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058368
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56569893
tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate
CID 56571118
N-ethyl-4-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 78827369
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)acetamide
CID 8557880
1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907657
4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid
CID 175572183
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 55353772

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid (CID 129489300) is 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid is COc1cccc(CN(C)C(=O)CN2CCC[C@@H](CC(=O)O)CC2)c1.
What is the InChIKey of 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid?
The InChIKey is LCMSFHIDGIDQLC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-20(13-16-5-3-7-17(11-16)25-2)18(22)14-21-9-4-6-15(8-10-21)12-19(23)24/h3,5,7,11,15H,4,6,8-10,12-14H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid?
2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid has a molecular weight of 348.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 129489300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).