4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)

C35H40N6O8 — CID 67856395

IUPAC4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)
SMILESC=CCN(CC=C)c1ncnc(N2CCC(NC(c3ccccc3)c3ccccc3)CC2)n1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H32N6.2C4H4O4/c1-3-17-32(18-4-2)26-28-21-29-27(31-26)33-19-15-24(16-20-33)30-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23;2*5-3(6)1-2-4(7)8/h3-14,21,24-25,30H,1-2,15-20H2;2*1-2H,(H,5,6)(H,7,8)
InChIKeyFISWAFFXOGFUIE-UHFFFAOYSA-N
MW672.74 g/mol
LogP3.82
Rot. Bonds14

About 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)

4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid) (PubChem CID 67856395) has the molecular formula C35H40N6O8 and a molecular weight of 672.74 g/mol. Its IUPAC name is 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid).

Molecular Properties

Compound Name4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)
PubChem CID67856395
Molecular FormulaC35H40N6O8
Molecular Weight672.74 g/mol
Exact Mass672.29
IUPAC Name4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)
SMILESC=CCN(CC=C)c1ncnc(N2CCC(NC(c3ccccc3)c3ccccc3)CC2)n1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H32N6.2C4H4O4/c1-3-17-32(18-4-2)26-28-21-29-27(31-26)33-19-15-24(16-20-33)30-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23;2*5-3(6)1-2-4(7)8/h3-14,21,24-25,30H,1-2,15-20H2;2*1-2H,(H,5,6)(H,7,8)
InChIKeyFISWAFFXOGFUIE-UHFFFAOYSA-N
XLogP3.82
TPSA206.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.74
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)?
The IUPAC name of 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid) (CID 67856395) is 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid).
What is the SMILES notation for 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)?
The canonical SMILES for 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid) is C=CCN(CC=C)c1ncnc(N2CCC(NC(c3ccccc3)c3ccccc3)CC2)n1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)?
The InChIKey is FISWAFFXOGFUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6.2C4H4O4/c1-3-17-32(18-4-2)26-28-21-29-27(31-26)33-19-15-24(16-20-33)30-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23;2*5-3(6)1-2-4(7)8/h3-14,21,24-25,30H,1-2,15-20H2;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid)?
4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid) has a molecular weight of 672.74 g/mol, XLogP of 3.82, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzhydrylamino)piperidin-1-yl]-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine;bis(but-2-enedioic acid) is sourced from PubChem (CID 67856395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).