(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine

C21H25NO6 — CID 19973000

IUPAC(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine
SMILESCOc1ccc(C(C)(N)Cc2ccccc2)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NO2.C4H4O4/c1-17(18,12-13-7-5-4-6-8-13)14-9-10-15(19-2)16(11-14)20-3;5-3(6)1-2-4(7)8/h4-11H,12,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOQJYAPBBFOEDRG-WLHGVMLRSA-N
MW387.43 g/mol
LogP2.83
Rot. Bonds7

About (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine

(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine (PubChem CID 19973000) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine
PubChem CID19973000
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine
SMILESCOc1ccc(C(C)(N)Cc2ccccc2)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NO2.C4H4O4/c1-17(18,12-13-7-5-4-6-8-13)14-9-10-15(19-2)16(11-14)20-3;5-3(6)1-2-4(7)8/h4-11H,12,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOQJYAPBBFOEDRG-WLHGVMLRSA-N
XLogP2.83
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;2-(4-methoxyphenyl)-1-phenylpropan-2-amine
CID 67712155
(Z)-but-2-enedioic acid;1,2-diphenylpropan-2-amine
CID 70041111
2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one
CID 22019759
2-amino-2-(3,4-dimethoxyphenyl)propanoic acid;hydrochloride
CID 82133157
3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid
CID 67712156
1-amino-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 118323033
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
2-amino-2-(3,4-dimethoxyphenyl)butanoic acid
CID 3996118
2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenylpropanamide
CID 120591873
4-[(3,4-dimethoxyphenyl)-diphenylmethyl]-1,2-dimethoxybenzene
CID 118041037
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine (CID 19973000) is (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine is COc1ccc(C(C)(N)Cc2ccccc2)cc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine?
The InChIKey is OQJYAPBBFOEDRG-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21NO2.C4H4O4/c1-17(18,12-13-7-5-4-6-8-13)14-9-10-15(19-2)16(11-14)20-3;5-3(6)1-2-4(7)8/h4-11H,12,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine?
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine has a molecular weight of 387.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine is sourced from PubChem (CID 19973000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).