4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid

C28H39NO5 — CID 10004885

IUPAC4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid
SMILESCC(C)CN(CCCC(O)(c1ccccc1)c1ccccc1)CC(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H35NO.C4H4O4/c1-20(2)18-25(19-21(3)4)17-11-16-24(26,22-12-7-5-8-13-22)23-14-9-6-10-15-23;5-3(6)1-2-4(7)8/h5-10,12-15,20-21,26H,11,16-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFNQOYOWVZPEOOK-BTJKTKAUSA-N
MW469.62 g/mol
LogP5.03
Rot. Bonds12

About 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid

4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid (PubChem CID 10004885) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid
PubChem CID10004885
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid
SMILESCC(C)CN(CCCC(O)(c1ccccc1)c1ccccc1)CC(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H35NO.C4H4O4/c1-20(2)18-25(19-21(3)4)17-11-16-24(26,22-12-7-5-8-13-22)23-14-9-6-10-15-23;5-3(6)1-2-4(7)8/h5-10,12-15,20-21,26H,11,16-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFNQOYOWVZPEOOK-BTJKTKAUSA-N
XLogP5.03
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid (CID 10004885) is 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid is CC(C)CN(CCCC(O)(c1ccccc1)c1ccccc1)CC(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid?
The InChIKey is FNQOYOWVZPEOOK-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H35NO.C4H4O4/c1-20(2)18-25(19-21(3)4)17-11-16-24(26,22-12-7-5-8-13-22)23-14-9-6-10-15-23;5-3(6)1-2-4(7)8/h5-10,12-15,20-21,26H,11,16-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid?
4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid has a molecular weight of 469.62 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-1,1-diphenylbutan-1-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 10004885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).