(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine

C26H31NO4 — CID 70363611

IUPAC(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine
SMILESCc1cccc2c1CC(CCCN(C)CCc1ccccc1)=C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27N.C4H4O4/c1-18-8-6-12-21-16-20(17-22(18)21)11-7-14-23(2)15-13-19-9-4-3-5-10-19;5-3(6)1-2-4(7)8/h3-6,8-10,12,16H,7,11,13-15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQGHCGXUSJOKWTL-WLHGVMLRSA-N
MW421.54 g/mol
LogP4.60
Rot. Bonds9

About (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine

(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine (PubChem CID 70363611) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine
PubChem CID70363611
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine
SMILESCc1cccc2c1CC(CCCN(C)CCc1ccccc1)=C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27N.C4H4O4/c1-18-8-6-12-21-16-20(17-22(18)21)11-7-14-23(2)15-13-19-9-4-3-5-10-19;5-3(6)1-2-4(7)8/h3-6,8-10,12,16H,7,11,13-15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQGHCGXUSJOKWTL-WLHGVMLRSA-N
XLogP4.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.60
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-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one
CID 70363643
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
CID 70089949
but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70092954
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 115177304
3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine
CID 70363653
3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
CID 87177450
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
N-methyl-N-[2-(2-methyl-6-propylphenyl)ethyl]-3-phenylpropan-1-amine
CID 143173592
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol
CID 68962996

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine (CID 70363611) is (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine is Cc1cccc2c1CC(CCCN(C)CCc1ccccc1)=C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine?
The InChIKey is QGHCGXUSJOKWTL-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H27N.C4H4O4/c1-18-8-6-12-21-16-20(17-22(18)21)11-7-14-23(2)15-13-19-9-4-3-5-10-19;5-3(6)1-2-4(7)8/h3-6,8-10,12,16H,7,11,13-15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine?
(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine has a molecular weight of 421.54 g/mol, XLogP of 4.60, 9 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-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 70363611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).