2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)

C26H35N3O9 — CID 70410215

IUPAC2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
SMILESCCN(CC)CCN1CCC(c2noc3ccccc23)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H27N3O.2C4H4O4/c1-3-20(4-2)13-14-21-11-9-15(10-12-21)18-16-7-5-6-8-17(16)22-19-18;2*5-3(6)1-2-4(7)8/h5-8,15H,3-4,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeySVSLGDLAWNRNLC-UHFFFAOYSA-N
MW533.58 g/mol
LogP2.77
Rot. Bonds10

About 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)

2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid) (PubChem CID 70410215) has the molecular formula C26H35N3O9 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid).

Molecular Properties

Compound Name2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
PubChem CID70410215
Molecular FormulaC26H35N3O9
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Name2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
SMILESCCN(CC)CCN1CCC(c2noc3ccccc23)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H27N3O.2C4H4O4/c1-3-20(4-2)13-14-21-11-9-15(10-12-21)18-16-7-5-6-8-17(16)22-19-18;2*5-3(6)1-2-4(7)8/h5-8,15H,3-4,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeySVSLGDLAWNRNLC-UHFFFAOYSA-N
XLogP2.77
TPSA181.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)?
The IUPAC name of 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid) (CID 70410215) is 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid).
What is the SMILES notation for 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)?
The canonical SMILES for 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid) is CCN(CC)CCN1CCC(c2noc3ccccc23)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)?
The InChIKey is SVSLGDLAWNRNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.2C4H4O4/c1-3-20(4-2)13-14-21-11-9-15(10-12-21)18-16-7-5-6-8-17(16)22-19-18;2*5-3(6)1-2-4(7)8/h5-8,15H,3-4,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)?
2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid) has a molecular weight of 533.58 g/mol, XLogP of 2.77, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid) is sourced from PubChem (CID 70410215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).