(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine

C28H37NO4 — CID 12779938

IUPAC(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCC(c1ccccc1)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H33N.C4H4O4/c1-20(17-18-21-11-5-2-6-12-21)25-19-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23;5-3(6)1-2-4(7)8/h2-3,5-8,11-14,20,23-25H,4,9-10,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVKBKQOIWEDJILF-BTJKTKAUSA-N
MW451.61 g/mol
LogP5.67
Rot. Bonds10

About (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine

(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine (PubChem CID 12779938) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine
PubChem CID12779938
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCC(c1ccccc1)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H33N.C4H4O4/c1-20(17-18-21-11-5-2-6-12-21)25-19-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23;5-3(6)1-2-4(7)8/h2-3,5-8,11-14,20,23-25H,4,9-10,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVKBKQOIWEDJILF-BTJKTKAUSA-N
XLogP5.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine (CID 12779938) is (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine is CC(CCc1ccccc1)NCC(c1ccccc1)C1CCCCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine?
The InChIKey is VKBKQOIWEDJILF-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H33N.C4H4O4/c1-20(17-18-21-11-5-2-6-12-21)25-19-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23;5-3(6)1-2-4(7)8/h2-3,5-8,11-14,20,23-25H,4,9-10,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine?
(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine has a molecular weight of 451.61 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine is sourced from PubChem (CID 12779938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).