(Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine

C29H31NO4 — CID 6444457

IUPAC(Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine
SMILESCC(CN(C)CCc1ccccc1)=C(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H27N.C4H4O4/c1-21(20-26(2)19-18-22-12-6-3-7-13-22)25(23-14-8-4-9-15-23)24-16-10-5-11-17-24;5-3(6)1-2-4(7)8/h3-17H,18-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNBDDDYSYONWVMC-BTJKTKAUSA-N
MW457.57 g/mol
LogP5.39
Rot. Bonds9

About (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine

(Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine (PubChem CID 6444457) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine
PubChem CID6444457
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine
SMILESCC(CN(C)CCc1ccccc1)=C(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H27N.C4H4O4/c1-21(20-26(2)19-18-22-12-6-3-7-13-22)25(23-14-8-4-9-15-23)24-16-10-5-11-17-24;5-3(6)1-2-4(7)8/h3-17H,18-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNBDDDYSYONWVMC-BTJKTKAUSA-N
XLogP5.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.39
H-Bond Donors ≤ 52
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-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine (CID 6444457) is (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine is CC(CN(C)CCc1ccccc1)=C(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine?
The InChIKey is NBDDDYSYONWVMC-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H27N.C4H4O4/c1-21(20-26(2)19-18-22-12-6-3-7-13-22)25(23-14-8-4-9-15-23)24-16-10-5-11-17-24;5-3(6)1-2-4(7)8/h3-17H,18-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine?
(Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine has a molecular weight of 457.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,2-dimethyl-3,3-diphenyl-N-(2-phenylethyl)prop-2-en-1-amine is sourced from PubChem (CID 6444457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).