(E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine

C23H25NO4 — CID 6446761

IUPAC(E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine
SMILESNCC1C=CC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21N.C4H4O4/c20-15-16-11-13-19(14-12-16,17-7-3-1-4-8-17)18-9-5-2-6-10-18;5-3(6)1-2-4(7)8/h1-11,13,16H,12,14-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQMWIBMIWNTYCGH-WLHGVMLRSA-N
MW379.46 g/mol
LogP3.61
Rot. Bonds5

About (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine

(E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine (PubChem CID 6446761) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine
PubChem CID6446761
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine
SMILESNCC1C=CC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21N.C4H4O4/c20-15-16-11-13-19(14-12-16,17-7-3-1-4-8-17)18-9-5-2-6-10-18;5-3(6)1-2-4(7)8/h1-11,13,16H,12,14-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQMWIBMIWNTYCGH-WLHGVMLRSA-N
XLogP3.61
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,3-diphenylpropylamino)-4-oxobut-2-enoic acid
CID 1865153
4-Ppbp maleate
CID 11682970
3-Pyridinecarboxylic acid, 6-(3,3-diphenylpropyl)-1,2,5,6-tetrahydro-
CID 195764
Benzeneethanamine, 4-pentyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445250
Benzeneethanamine, 4-hexyl-alpha-methyl-, (E)-2-butenedioate (1:1)
CID 6445251
Benzeneethanamine, 4-heptyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445252
Cpg 191
CID 6445880
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Dibenzo(b,e)selenepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, maleate (1:1)
CID 6433877
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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine?
The IUPAC name of (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine (CID 6446761) is (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine is NCC1C=CC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine?
The InChIKey is QMWIBMIWNTYCGH-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H21N.C4H4O4/c20-15-16-11-13-19(14-12-16,17-7-3-1-4-8-17)18-9-5-2-6-10-18;5-3(6)1-2-4(7)8/h1-11,13,16H,12,14-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine?
(E)-but-2-enedioic acid;(4,4-diphenylcyclohex-2-en-1-yl)methanamine has a molecular weight of 379.46 g/mol, XLogP of 3.61, 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;(4,4-diphenylcyclohex-2-en-1-yl)methanamine is sourced from PubChem (CID 6446761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).