4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid

C18H26N2O3 — CID 24746964

IUPAC4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCN1CCC(N(CCc2ccccc2)C(=O)CCC(=O)O)CC1
InChIInChI=1S/C18H26N2O3/c1-19-12-10-16(11-13-19)20(17(21)7-8-18(22)23)14-9-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,22,23)
InChIKeySZMXTNNXRAJZDD-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.02
Rot. Bonds7

About 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid

4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 24746964) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid
PubChem CID24746964
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCN1CCC(N(CCc2ccccc2)C(=O)CCC(=O)O)CC1
InChIInChI=1S/C18H26N2O3/c1-19-12-10-16(11-13-19)20(17(21)7-8-18(22)23)14-9-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,22,23)
InChIKeySZMXTNNXRAJZDD-UHFFFAOYSA-N
XLogP2.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid (CID 24746964) is 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid is CN1CCC(N(CCc2ccccc2)C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid?
The InChIKey is SZMXTNNXRAJZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-19-12-10-16(11-13-19)20(17(21)7-8-18(22)23)14-9-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,22,23).
What are the key properties of 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid?
4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-4-yl)-(2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 24746964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).