2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione

C20H27N3O2 — CID 10736018

IUPAC2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(N2CCN(CCCN(C)C)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O2/c1-15-18(20(25)17-8-5-4-7-16(17)19(15)24)23-13-11-22(12-14-23)10-6-9-21(2)3/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyVMDGMWAVABVYDW-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione

2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione (PubChem CID 10736018) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione
PubChem CID10736018
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(N2CCN(CCCN(C)C)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O2/c1-15-18(20(25)17-8-5-4-7-16(17)19(15)24)23-13-11-22(12-14-23)10-6-9-21(2)3/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyVMDGMWAVABVYDW-UHFFFAOYSA-N
XLogP1.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione (CID 10736018) is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione is CC1=C(N2CCN(CCCN(C)C)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione?
The InChIKey is VMDGMWAVABVYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-18(20(25)17-8-5-4-7-16(17)19(15)24)23-13-11-22(12-14-23)10-6-9-21(2)3/h4-5,7-8H,6,9-14H2,1-3H3.
What are the key properties of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione?
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione has a molecular weight of 341.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 10736018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).