2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

C19H23N3O3 — CID 16803540

IUPAC2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2cccc3ccccc23)C(=O)O)CC1
InChIInChI=1S/C19H23N3O3/c1-21-9-11-22(12-10-21)17(19(24)25)13-18(23)20-16-8-4-6-14-5-2-3-7-15(14)16/h2-8,17H,9-13H2,1H3,(H,20,23)(H,24,25)
InChIKeyBQTWCKBEKYWMBQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.87
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (PubChem CID 16803540) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
PubChem CID16803540
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2cccc3ccccc23)C(=O)O)CC1
InChIInChI=1S/C19H23N3O3/c1-21-9-11-22(12-10-21)17(19(24)25)13-18(23)20-16-8-4-6-14-5-2-3-7-15(14)16/h2-8,17H,9-13H2,1H3,(H,20,23)(H,24,25)
InChIKeyBQTWCKBEKYWMBQ-UHFFFAOYSA-N
XLogP1.87
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (CID 16803540) is 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is CN1CCN(C(CC(=O)Nc2cccc3ccccc23)C(=O)O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The InChIKey is BQTWCKBEKYWMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-21-9-11-22(12-10-21)17(19(24)25)13-18(23)20-16-8-4-6-14-5-2-3-7-15(14)16/h2-8,17H,9-13H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid has a molecular weight of 341.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 16803540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).