bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine

C25H31N3O8 — CID 6446351

IUPACbis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine
SMILESNCCCN1CCN(c2ccc3ccccc3c2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23N3.2C4H4O4/c18-8-3-9-19-10-12-20(13-11-19)17-7-6-15-4-1-2-5-16(15)14-17;2*5-3(6)1-2-4(7)8/h1-2,4-7,14H,3,8-13,18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyJSDRLRXDMOIBTC-LVEZLNDCSA-N
MW501.54 g/mol
LogP1.73
Rot. Bonds8

About bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine

bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine (PubChem CID 6446351) has the molecular formula C25H31N3O8 and a molecular weight of 501.54 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine
PubChem CID6446351
Molecular FormulaC25H31N3O8
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC Namebis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine
SMILESNCCCN1CCN(c2ccc3ccccc3c2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23N3.2C4H4O4/c18-8-3-9-19-10-12-20(13-11-19)17-7-6-15-4-1-2-5-16(15)14-17;2*5-3(6)1-2-4(7)8/h1-2,4-7,14H,3,8-13,18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyJSDRLRXDMOIBTC-LVEZLNDCSA-N
XLogP1.73
TPSA181.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine?
The IUPAC name of bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine (CID 6446351) is bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine is NCCCN1CCN(c2ccc3ccccc3c2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine?
The InChIKey is JSDRLRXDMOIBTC-LVEZLNDCSA-N. The full InChI is InChI=1S/C17H23N3.2C4H4O4/c18-8-3-9-19-10-12-20(13-11-19)17-7-6-15-4-1-2-5-16(15)14-17;2*5-3(6)1-2-4(7)8/h1-2,4-7,14H,3,8-13,18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine?
bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine has a molecular weight of 501.54 g/mol, XLogP of 1.73, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);3-(4-naphthalen-2-ylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 6446351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).