2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid

C23H28N2O4 — CID 129008282

IUPAC2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1
InChIInChI=1S/C23H28N2O4/c1-24(16-22(26)27)20-6-5-14-25(15-13-20)23(28)19-11-9-18(10-12-19)17-29-21-7-3-2-4-8-21/h2-4,7-12,20H,5-6,13-17H2,1H3,(H,26,27)
InChIKeyZLBWBGVAJMAOFR-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.28
Rot. Bonds7

About 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid

2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid (PubChem CID 129008282) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
PubChem CID129008282
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1
InChIInChI=1S/C23H28N2O4/c1-24(16-22(26)27)20-6-5-14-25(15-13-20)23(28)19-11-9-18(10-12-19)17-29-21-7-3-2-4-8-21/h2-4,7-12,20H,5-6,13-17H2,1H3,(H,26,27)
InChIKeyZLBWBGVAJMAOFR-UHFFFAOYSA-N
XLogP3.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
[1-[4-(phenoxymethyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134041883
[3-(methylamino)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119490079
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[4-(ethylaminomethyl)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119645905
(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 134813184
2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008299
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
(2-ethylpiperidin-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 55334521
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate
CID 95154618
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid (CID 129008282) is 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid?
The InChIKey is ZLBWBGVAJMAOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-24(16-22(26)27)20-6-5-14-25(15-13-20)23(28)19-11-9-18(10-12-19)17-29-21-7-3-2-4-8-21/h2-4,7-12,20H,5-6,13-17H2,1H3,(H,26,27).
What are the key properties of 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid?
2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129008282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).