3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid

C17H24N2O4 — CID 122019457

IUPAC3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C2CCCCCN2C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-23-14-8-6-13(7-9-14)15-5-3-2-4-12-19(15)17(22)18-11-10-16(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyJERQTXDXAMEQTQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.80
Rot. Bonds5

About 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid

3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid (PubChem CID 122019457) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
PubChem CID122019457
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C2CCCCCN2C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-23-14-8-6-13(7-9-14)15-5-3-2-4-12-19(15)17(22)18-11-10-16(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyJERQTXDXAMEQTQ-UHFFFAOYSA-N
XLogP2.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
3-[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019438
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
(2R)-2-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]azepane-1-carboxamide
CID 97004854
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
(2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94663416
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021682

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid (CID 122019457) is 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid is COc1ccc(C2CCCCCN2C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid?
The InChIKey is JERQTXDXAMEQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-23-14-8-6-13(7-9-14)15-5-3-2-4-12-19(15)17(22)18-11-10-16(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid?
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122019457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).