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

C19H28N2O4 — CID 129489255

IUPAC2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
SMILESCOc1ccc(CN(C)C(=O)CN2CCC[C@H](CC(=O)O)CC2)cc1
InChIInChI=1S/C19H28N2O4/c1-20(13-16-5-7-17(25-2)8-6-16)18(22)14-21-10-3-4-15(9-11-21)12-19(23)24/h5-8,15H,3-4,9-14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyJQKLNIWTAVVUCB-HNNXBMFYSA-N
MW348.44 g/mol
LogP2.23
Rot. Bonds7

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

2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid (PubChem CID 129489255) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
PubChem CID129489255
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
SMILESCOc1ccc(CN(C)C(=O)CN2CCC[C@H](CC(=O)O)CC2)cc1
InChIInChI=1S/C19H28N2O4/c1-20(13-16-5-7-17(25-2)8-6-16)18(22)14-21-10-3-4-15(9-11-21)12-19(23)24/h5-8,15H,3-4,9-14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyJQKLNIWTAVVUCB-HNNXBMFYSA-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

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Related Compounds

2-[1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 120953592
2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 129489300
2-[1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidin-3-yl]acetamide
CID 131963538
2-[3-(acetamidomethyl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 60598165
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
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9130486
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119920048
(3R)-1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-3-carboxamide
CID 8544301
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 26042498
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972335
N-[(4-methoxyphenyl)methyl]-N-methyl-2-piperidin-4-ylacetamide
CID 61029723

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid (CID 129489255) is 2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid is COc1ccc(CN(C)C(=O)CN2CCC[C@H](CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid?
The InChIKey is JQKLNIWTAVVUCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-20(13-16-5-7-17(25-2)8-6-16)18(22)14-21-10-3-4-15(9-11-21)12-19(23)24/h5-8,15H,3-4,9-14H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid?
2-[(4S)-1-[2-[(4-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-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 129489255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).