(E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine

C22H27NO4 — CID 6445494

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine
SMILESCN(C)CCC(C)(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23N.C4H4O4/c1-18(14-15-19(2)3,16-10-6-4-7-11-16)17-12-8-5-9-13-17;5-3(6)1-2-4(7)8/h4-13H,14-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMEOMILHZOQRRQH-WLHGVMLRSA-N
MW369.46 g/mol
LogP3.66
Rot. Bonds7

About (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine

(E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine (PubChem CID 6445494) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine
PubChem CID6445494
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine
SMILESCN(C)CCC(C)(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23N.C4H4O4/c1-18(14-15-19(2)3,16-10-6-4-7-11-16)17-12-8-5-9-13-17;5-3(6)1-2-4(7)8/h4-13H,14-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMEOMILHZOQRRQH-WLHGVMLRSA-N
XLogP3.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine with MolForge

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Related Compounds

1-(4,4-Diphenyl-3-buten-1-yl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
CID 134985
4-Ppbp maleate
CID 11682970
1-(4,4-diphenylbut-3-enyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 6917798
AH-9700
CID 9842381
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-isopropyl-, maleate
CID 6444937
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
CID 15945680
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
Allylamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-, maleate
CID 6434527
Cycloheptylamine, 4,4-diphenyl-, maleate
CID 6435061
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
Phenethylamine, N-(4-(p-fluorophenyl)-4-phenyl-3-butenyl)-N-methyl-, maleate (1:1)
CID 6444435

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine (CID 6445494) is (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine is CN(C)CCC(C)(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine?
The InChIKey is MEOMILHZOQRRQH-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H23N.C4H4O4/c1-18(14-15-19(2)3,16-10-6-4-7-11-16)17-12-8-5-9-13-17;5-3(6)1-2-4(7)8/h4-13H,14-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine?
(E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine has a molecular weight of 369.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-dimethyl-3,3-diphenylbutan-1-amine is sourced from PubChem (CID 6445494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).