N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid

C23H29NO5 — CID 70684166

IUPACN-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid
SMILESCN(CCCc1ccccc1)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO.C2H2O4/c1-22(16-8-14-20-10-4-2-5-11-20)17-19-23-18-9-15-21-12-6-3-7-13-21;3-1(4)2(5)6/h2-7,9-13,15H,8,14,16-19H2,1H3;(H,3,4)(H,5,6)/b15-9+;
InChIKeyCWOVTUFCAAFWMB-NSPIFIKESA-N
MW399.49 g/mol
LogP3.44
Rot. Bonds10

About N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid

N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid (PubChem CID 70684166) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid
PubChem CID70684166
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC NameN-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid
SMILESCN(CCCc1ccccc1)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO.C2H2O4/c1-22(16-8-14-20-10-4-2-5-11-20)17-19-23-18-9-15-21-12-6-3-7-13-21;3-1(4)2(5)6/h2-7,9-13,15H,8,14,16-19H2,1H3;(H,3,4)(H,5,6)/b15-9+;
InChIKeyCWOVTUFCAAFWMB-NSPIFIKESA-N
XLogP3.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid?
The IUPAC name of N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid (CID 70684166) is N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid.
What is the SMILES notation for N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid?
The canonical SMILES for N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid is CN(CCCc1ccccc1)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid?
The InChIKey is CWOVTUFCAAFWMB-NSPIFIKESA-N. The full InChI is InChI=1S/C21H27NO.C2H2O4/c1-22(16-8-14-20-10-4-2-5-11-20)17-19-23-18-9-15-21-12-6-3-7-13-21;3-1(4)2(5)6/h2-7,9-13,15H,8,14,16-19H2,1H3;(H,3,4)(H,5,6)/b15-9+;.
What are the key properties of N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid?
N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid has a molecular weight of 399.49 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 70684166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).