2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid

C20H28N2O4 — CID 167750028

IUPAC2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid
SMILESCOc1ccc(C2CCN(C3CCCCN(CC(=O)O)C3=O)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-26-17-7-5-15(6-8-17)16-9-12-21(13-10-16)18-4-2-3-11-22(20(18)25)14-19(23)24/h5-8,16,18H,2-4,9-14H2,1H3,(H,23,24)
InChIKeySEKLFMMZDKDORI-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.34
Rot. Bonds5

About 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid

2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid (PubChem CID 167750028) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid
PubChem CID167750028
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid
SMILESCOc1ccc(C2CCN(C3CCCCN(CC(=O)O)C3=O)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-26-17-7-5-15(6-8-17)16-9-12-21(13-10-16)18-4-2-3-11-22(20(18)25)14-19(23)24/h5-8,16,18H,2-4,9-14H2,1H3,(H,23,24)
InChIKeySEKLFMMZDKDORI-UHFFFAOYSA-N
XLogP2.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
CID 154743411
1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217160
2-[(3S)-3-(4-methylpiperidin-1-yl)-2-oxopiperidin-1-yl]acetic acid
CID 124848989
2-[2-[4-(4-methoxyphenoxy)phenyl]pyrrolidin-1-yl]acetic acid
CID 24845352
1-[(3-chloro-4-methylphenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217166
3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
CID 110480149
1-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217179
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
(3S)-1-(4-methoxyphenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358060
2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile
CID 89375796
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid (CID 167750028) is 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid is COc1ccc(C2CCN(C3CCCCN(CC(=O)O)C3=O)CC2)cc1.
What is the InChIKey of 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is SEKLFMMZDKDORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-26-17-7-5-15(6-8-17)16-9-12-21(13-10-16)18-4-2-3-11-22(20(18)25)14-19(23)24/h5-8,16,18H,2-4,9-14H2,1H3,(H,23,24).
What are the key properties of 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid?
2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 360.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 167750028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).