(Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine

C25H37NO4 — CID 12779975

IUPAC(Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine
SMILESCc1ccc(C(CNC2CCCCC2)C2CCCCC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H33N.C4H4O4/c1-17-12-14-19(15-13-17)21(18-8-4-2-5-9-18)16-22-20-10-6-3-7-11-20;5-3(6)1-2-4(7)8/h12-15,18,20-22H,2-11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNFFOWPDCRYNIIZ-BTJKTKAUSA-N
MW415.57 g/mol
LogP5.29
Rot. Bonds7

About (Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine

(Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine (PubChem CID 12779975) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine
PubChem CID12779975
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine
SMILESCc1ccc(C(CNC2CCCCC2)C2CCCCC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H33N.C4H4O4/c1-17-12-14-19(15-13-17)21(18-8-4-2-5-9-18)16-22-20-10-6-3-7-11-20;5-3(6)1-2-4(7)8/h12-15,18,20-22H,2-11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNFFOWPDCRYNIIZ-BTJKTKAUSA-N
XLogP5.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.29
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-(4-methylphenyl)ethyl]cyclohexanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine (CID 12779975) is (Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine is Cc1ccc(C(CNC2CCCCC2)C2CCCCC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine?
The InChIKey is NFFOWPDCRYNIIZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H33N.C4H4O4/c1-17-12-14-19(15-13-17)21(18-8-4-2-5-9-18)16-22-20-10-6-3-7-11-20;5-3(6)1-2-4(7)8/h12-15,18,20-22H,2-11,16H2,1H3;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-(4-methylphenyl)ethyl]cyclohexanamine?
(Z)-but-2-enedioic acid;N-[2-cyclohexyl-2-(4-methylphenyl)ethyl]cyclohexanamine has a molecular weight of 415.57 g/mol, XLogP of 5.29, 7 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-(4-methylphenyl)ethyl]cyclohexanamine is sourced from PubChem (CID 12779975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).