(E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine

C22H25NO4 — CID 6446305

IUPAC(E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine
SMILESNC1CCC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21N.C4H4O4/c19-17-11-13-18(14-12-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16;5-3(6)1-2-4(7)8/h1-10,17H,11-14,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPCCJIYZLLODBHR-WLHGVMLRSA-N
MW367.45 g/mol
LogP3.59
Rot. Bonds4

About (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine

(E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine (PubChem CID 6446305) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine
PubChem CID6446305
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine
SMILESNC1CCC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21N.C4H4O4/c19-17-11-13-18(14-12-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16;5-3(6)1-2-4(7)8/h1-10,17H,11-14,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPCCJIYZLLODBHR-WLHGVMLRSA-N
XLogP3.59
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.59
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

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
Cycloheptylamine, 4,4-diphenyl-, maleate
CID 6435061
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
Benzenepropanamine, gamma-phenyl-N,N,gamma-trimethyl-, (Z)-2-butenedioate (1:1)
CID 6445494
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
Benzenepropanamine, alpha,alpha-dimethyl-gamma-phenyl, maleate
CID 6446306

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine (CID 6446305) is (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine is NC1CCC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine?
The InChIKey is PCCJIYZLLODBHR-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H21N.C4H4O4/c19-17-11-13-18(14-12-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16;5-3(6)1-2-4(7)8/h1-10,17H,11-14,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine?
(E)-but-2-enedioic acid;4,4-diphenylcyclohexan-1-amine has a molecular weight of 367.45 g/mol, XLogP of 3.59, 4 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-diphenylcyclohexan-1-amine is sourced from PubChem (CID 6446305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).