2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid

C17H24N2O4 — CID 154744659

IUPAC2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
SMILESCOc1cccc(CN(C)C2CCCCN(CC(=O)O)C2=O)c1
InChIInChI=1S/C17H24N2O4/c1-18(11-13-6-5-7-14(10-13)23-2)15-8-3-4-9-19(17(15)22)12-16(20)21/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,20,21)
InChIKeyRQXOWZIWTIRYCZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.59
Rot. Bonds6

About 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid

2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 154744659) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
PubChem CID154744659
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
SMILESCOc1cccc(CN(C)C2CCCCN(CC(=O)O)C2=O)c1
InChIInChI=1S/C17H24N2O4/c1-18(11-13-6-5-7-14(10-13)23-2)15-8-3-4-9-19(17(15)22)12-16(20)21/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,20,21)
InChIKeyRQXOWZIWTIRYCZ-UHFFFAOYSA-N
XLogP1.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058368
2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
CID 154746591
2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 129489300
N-[(3-methoxyphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630648
1-benzyl-3-(3-methoxyphenyl)azepan-2-one
CID 20565337
1-[(3-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71687072
1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid
CID 71941905
N-[2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]ethyl]cyclopentanecarboxamide
CID 60612591
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972335
1-cyclopropyl-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 63912379
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56569893

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid (CID 154744659) is 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid is COc1cccc(CN(C)C2CCCCN(CC(=O)O)C2=O)c1.
What is the InChIKey of 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is RQXOWZIWTIRYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-18(11-13-6-5-7-14(10-13)23-2)15-8-3-4-9-19(17(15)22)12-16(20)21/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid?
2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 154744659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).