(E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride

C23H27ClN2O3 — CID 110180092

IUPAC(E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride
SMILESC/C(=C\c1ccccc1)C(=O)Nc1cccc(C(=O)CC[NH+]2CCOCC2)c1.[Cl-]
InChIInChI=1S/C23H26N2O3.ClH/c1-18(16-19-6-3-2-4-7-19)23(27)24-21-9-5-8-20(17-21)22(26)10-11-25-12-14-28-15-13-25;/h2-9,16-17H,10-15H2,1H3,(H,24,27);1H/b18-16+;
InChIKeyIKBCXGRLIVAGIU-HYNBPGMHSA-N
MW414.93 g/mol
LogP-0.78
Rot. Bonds7

About (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride

(E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride (PubChem CID 110180092) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride.

Molecular Properties

Compound Name(E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride
PubChem CID110180092
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name(E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride
SMILESC/C(=C\c1ccccc1)C(=O)Nc1cccc(C(=O)CC[NH+]2CCOCC2)c1.[Cl-]
InChIInChI=1S/C23H26N2O3.ClH/c1-18(16-19-6-3-2-4-7-19)23(27)24-21-9-5-8-20(17-21)22(26)10-11-25-12-14-28-15-13-25;/h2-9,16-17H,10-15H2,1H3,(H,24,27);1H/b18-16+;
InChIKeyIKBCXGRLIVAGIU-HYNBPGMHSA-N
XLogP-0.78
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 5-0.78
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 (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride?
The IUPAC name of (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride (CID 110180092) is (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride.
What is the SMILES notation for (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride?
The canonical SMILES for (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride is C/C(=C\c1ccccc1)C(=O)Nc1cccc(C(=O)CC[NH+]2CCOCC2)c1.[Cl-].
What is the InChIKey of (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride?
The InChIKey is IKBCXGRLIVAGIU-HYNBPGMHSA-N. The full InChI is InChI=1S/C23H26N2O3.ClH/c1-18(16-19-6-3-2-4-7-19)23(27)24-21-9-5-8-20(17-21)22(26)10-11-25-12-14-28-15-13-25;/h2-9,16-17H,10-15H2,1H3,(H,24,27);1H/b18-16+;.
What are the key properties of (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride?
(E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride has a molecular weight of 414.93 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride is sourced from PubChem (CID 110180092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).