2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione

C25H28N4O4 — CID 130182380

IUPAC2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
SMILESNC1=C(NCCCN2CCN(c3ccc4c(c3)OCCO4)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N4O4/c26-22-23(25(31)19-5-2-1-4-18(19)24(22)30)27-8-3-9-28-10-12-29(13-11-28)17-6-7-20-21(16-17)33-15-14-32-20/h1-2,4-7,16,27H,3,8-15,26H2
InChIKeyRRZMRIWKPJWKHK-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.81
Rot. Bonds6

About 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione

2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione (PubChem CID 130182380) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
PubChem CID130182380
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
SMILESNC1=C(NCCCN2CCN(c3ccc4c(c3)OCCO4)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N4O4/c26-22-23(25(31)19-5-2-1-4-18(19)24(22)30)27-8-3-9-28-10-12-29(13-11-28)17-6-7-20-21(16-17)33-15-14-32-20/h1-2,4-7,16,27H,3,8-15,26H2
InChIKeyRRZMRIWKPJWKHK-UHFFFAOYSA-N
XLogP1.81
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione (CID 130182380) is 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione is NC1=C(NCCCN2CCN(c3ccc4c(c3)OCCO4)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The InChIKey is RRZMRIWKPJWKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c26-22-23(25(31)19-5-2-1-4-18(19)24(22)30)27-8-3-9-28-10-12-29(13-11-28)17-6-7-20-21(16-17)33-15-14-32-20/h1-2,4-7,16,27H,3,8-15,26H2.
What are the key properties of 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione has a molecular weight of 448.52 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione is sourced from PubChem (CID 130182380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).