(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine

C27H35NO4 — CID 12779936

IUPAC(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCC(c1ccccc1)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H31N.C4H4O4/c1-19(17-20-11-5-2-6-12-20)24-18-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22;5-3(6)1-2-4(7)8/h2-3,5-8,11-14,19,22-24H,4,9-10,15-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBWIBPLJSSIOPPD-BTJKTKAUSA-N
MW437.58 g/mol
LogP5.28
Rot. Bonds9

About (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine

(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine (PubChem CID 12779936) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine
PubChem CID12779936
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCC(c1ccccc1)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H31N.C4H4O4/c1-19(17-20-11-5-2-6-12-20)24-18-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22;5-3(6)1-2-4(7)8/h2-3,5-8,11-14,19,22-24H,4,9-10,15-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBWIBPLJSSIOPPD-BTJKTKAUSA-N
XLogP5.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine (CID 12779936) is (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine is CC(Cc1ccccc1)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)-1-phenylpropan-2-amine?
The InChIKey is BWIBPLJSSIOPPD-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H31N.C4H4O4/c1-19(17-20-11-5-2-6-12-20)24-18-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22;5-3(6)1-2-4(7)8/h2-3,5-8,11-14,19,22-24H,4,9-10,15-18H2,1H3;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)-1-phenylpropan-2-amine?
(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine has a molecular weight of 437.58 g/mol, XLogP of 5.28, 9 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)-1-phenylpropan-2-amine is sourced from PubChem (CID 12779936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).