(E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine

C24H27NO4 — CID 6446944

IUPAC(E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine
SMILESCNC1CCC(c2ccccc2)(c2ccccc2)C2CC12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23N.C4H4O4/c1-21-19-12-13-20(18-14-17(18)19,15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-19,21H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHRGUCZIJJWICKS-WLHGVMLRSA-N
MW393.48 g/mol
LogP3.70
Rot. Bonds5

About (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine

(E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine (PubChem CID 6446944) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine
PubChem CID6446944
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine
SMILESCNC1CCC(c2ccccc2)(c2ccccc2)C2CC12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23N.C4H4O4/c1-21-19-12-13-20(18-14-17(18)19,15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-19,21H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHRGUCZIJJWICKS-WLHGVMLRSA-N
XLogP3.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.70
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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Related Compounds

Cpg 191
CID 6445880
Cycloheptylamine, 4,4-diphenyl-, maleate
CID 6435061
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
1-Naphthalenemethanamine, 1,2,3,4-tetrahydro-8-ethyl-N-(2-phenylethyl)-, (Z)-2-butenedioate
CID 6435686
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclohex-2'-en)-4'-amine, (Z)-2-butenedioate (1:1)
CID 6445879
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N-methyl-, (Z)-2-butenedioate (1:1)
CID 6445881
2-Cyclohexen-1-amine, 5,5-diphenyl-N-methyl-, maleate
CID 6446304
Cyclohexanamine, 4,4-diphenyl-, maleate
CID 6446305
2-Cyclohexen-1-amine, 4,4-diphenyl-N-methyl-, maleate
CID 6446307
Cyclohexanemethylamine, 3,3-diphenyl-, maleate (1:1)
CID 6446766
(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-1-phenylpropan-2-amine
CID 12779936
(Z)-but-2-enedioic acid;N-(2-cyclohexyl-2-phenylethyl)-4-phenylbutan-2-amine
CID 12779938

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine (CID 6446944) is (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine is CNC1CCC(c2ccccc2)(c2ccccc2)C2CC12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine?
The InChIKey is HRGUCZIJJWICKS-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23N.C4H4O4/c1-21-19-12-13-20(18-14-17(18)19,15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-19,21H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine?
(E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine has a molecular weight of 393.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-methyl-5,5-diphenylbicyclo[4.1.0]heptan-2-amine is sourced from PubChem (CID 6446944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).