5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine

C28H30N2O2S — CID 143033279

IUPAC5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine
SMILESCNO.O=Cc1ccc(-c2cccc(CN(CCc3ccccc3)Cc3ccccc3)c2)s1
InChIInChI=1S/C27H25NOS.CH5NO/c29-21-26-14-15-27(30-26)25-13-7-12-24(18-25)20-28(19-23-10-5-2-6-11-23)17-16-22-8-3-1-4-9-22;1-2-3/h1-15,18,21H,16-17,19-20H2;2-3H,1H3
InChIKeyGEJKBLTUKOPDLF-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.07
Rot. Bonds9

About 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine

5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine (PubChem CID 143033279) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine.

Molecular Properties

Compound Name5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine
PubChem CID143033279
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine
SMILESCNO.O=Cc1ccc(-c2cccc(CN(CCc3ccccc3)Cc3ccccc3)c2)s1
InChIInChI=1S/C27H25NOS.CH5NO/c29-21-26-14-15-27(30-26)25-13-7-12-24(18-25)20-28(19-23-10-5-2-6-11-23)17-16-22-8-3-1-4-9-22;1-2-3/h1-15,18,21H,16-17,19-20H2;2-3H,1H3
InChIKeyGEJKBLTUKOPDLF-UHFFFAOYSA-N
XLogP6.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[2-(diethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;hydroxylamine
CID 143040071
N-benzyl-N-[[3-[(dibenzylamino)methyl]phenyl]methyl]-2-phenylethanamine
CID 163873740
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
4-[[benzyl(2-phenylethyl)amino]methyl]-2-methylphenol
CID 142099028
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
N-[6-(5-formylthiophen-2-yl)-2-pyridinyl]-3-phenylpropanamide
CID 142857991
4-[benzyl(2-phenylethyl)amino]-N-hydroxybutanamide
CID 155156496
5-[5-(4-anilinophenyl)thiophen-2-yl]thiophene-2-carbaldehyde
CID 123864431
5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde
CID 138667112
azane;3-(dibenzylamino)propanoic acid
CID 162310692
(2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 87359834
5-[4-(N-(4-thiophen-2-ylphenyl)anilino)phenyl]thiophene-2-carbaldehyde
CID 72702102

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine?
The IUPAC name of 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine (CID 143033279) is 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine.
What is the SMILES notation for 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine?
The canonical SMILES for 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine is CNO.O=Cc1ccc(-c2cccc(CN(CCc3ccccc3)Cc3ccccc3)c2)s1.
What is the InChIKey of 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine?
The InChIKey is GEJKBLTUKOPDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NOS.CH5NO/c29-21-26-14-15-27(30-26)25-13-7-12-24(18-25)20-28(19-23-10-5-2-6-11-23)17-16-22-8-3-1-4-9-22;1-2-3/h1-15,18,21H,16-17,19-20H2;2-3H,1H3.
What are the key properties of 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine?
5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine has a molecular weight of 458.63 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[benzyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carbaldehyde;N-methylhydroxylamine is sourced from PubChem (CID 143033279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).