3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine

C23H25NO2 — CID 138972745

IUPAC3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine
SMILESC=CC(C/C(=C\c1oc(N(C)C)c2ccccc12)OC)c1ccccc1
InChIInChI=1S/C23H25NO2/c1-5-17(18-11-7-6-8-12-18)15-19(25-4)16-22-20-13-9-10-14-21(20)23(26-22)24(2)3/h5-14,16-17H,1,15H2,2-4H3/b19-16+
InChIKeyWONZVZMNGUYPLN-KNTRCKAVSA-N
MW347.46 g/mol
LogP5.85
Rot. Bonds7

About 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine

3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine (PubChem CID 138972745) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine.

Molecular Properties

Compound Name3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine
PubChem CID138972745
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine
SMILESC=CC(C/C(=C\c1oc(N(C)C)c2ccccc12)OC)c1ccccc1
InChIInChI=1S/C23H25NO2/c1-5-17(18-11-7-6-8-12-18)15-19(25-4)16-22-20-13-9-10-14-21(20)23(26-22)24(2)3/h5-14,16-17H,1,15H2,2-4H3/b19-16+
InChIKeyWONZVZMNGUYPLN-KNTRCKAVSA-N
XLogP5.85
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-phenylpent-4-enoate
CID 10511884
carbon monoxide;(1-methoxy-3-phenylpent-4-enylidene)chromium
CID 138967855
carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium
CID 138972193
(3S)-3-phenylpent-4-enoic acid
CID 92981953
methyl 3-[[(3S)-3-phenylpent-4-enoyl]amino]propanoate
CID 124572872
3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid
CID 138014405
2-[2-methoxyethyl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120516172
1-(1H-indol-3-yl)-3-phenylpent-4-ene-1-thione
CID 14437280
4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid
CID 120519395
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
CID 120516356
(3S)-N-methyl-3-phenylpent-4-en-1-amine
CID 143676843
(1S,2R)-N,2-dimethyl-1-phenyl-N-trimethylsilyloxybut-3-en-1-amine
CID 10849171

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine?
The IUPAC name of 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine (CID 138972745) is 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine.
What is the SMILES notation for 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine?
The canonical SMILES for 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine is C=CC(C/C(=C\c1oc(N(C)C)c2ccccc12)OC)c1ccccc1.
What is the InChIKey of 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine?
The InChIKey is WONZVZMNGUYPLN-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H25NO2/c1-5-17(18-11-7-6-8-12-18)15-19(25-4)16-22-20-13-9-10-14-21(20)23(26-22)24(2)3/h5-14,16-17H,1,15H2,2-4H3/b19-16+.
What are the key properties of 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine?
3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine has a molecular weight of 347.46 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine is sourced from PubChem (CID 138972745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).