2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide

C27H31N3O5 — CID 171821660

IUPAC2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCc1ccccc1C(=O)NC(C)c1cccc2ccccc12.O=CCO
InChIInChI=1S/C25H27N3O3.C2H4O2/c1-3-15-26-24(30)25(31)27-16-19-10-5-7-13-22(19)23(29)28-17(2)20-14-8-11-18-9-4-6-12-21(18)20;3-1-2-4/h4-14,17H,3,15-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29);1,4H,2H2
InChIKeyUAQZBHXZCUGVQG-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.65
Rot. Bonds8

About 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide

2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide (PubChem CID 171821660) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide.

Molecular Properties

Compound Name2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
PubChem CID171821660
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCc1ccccc1C(=O)NC(C)c1cccc2ccccc12.O=CCO
InChIInChI=1S/C25H27N3O3.C2H4O2/c1-3-15-26-24(30)25(31)27-16-19-10-5-7-13-22(19)23(29)28-17(2)20-14-8-11-18-9-4-6-12-21(18)20;3-1-2-4/h4-14,17H,3,15-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29);1,4H,2H2
InChIKeyUAQZBHXZCUGVQG-UHFFFAOYSA-N
XLogP2.65
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-5-(dimethylamino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364412
N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
CID 171822344
N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
CID 171821949
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364413
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 171822397
2-ethylsulfanyl-N-(1-naphthalen-1-ylethyl)benzamide
CID 24624533
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide?
The IUPAC name of 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide (CID 171821660) is 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide.
What is the SMILES notation for 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide?
The canonical SMILES for 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide is CCCNC(=O)C(=O)NCc1ccccc1C(=O)NC(C)c1cccc2ccccc12.O=CCO.
What is the InChIKey of 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide?
The InChIKey is UAQZBHXZCUGVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3.C2H4O2/c1-3-15-26-24(30)25(31)27-16-19-10-5-7-13-22(19)23(29)28-17(2)20-14-8-11-18-9-4-6-12-21(18)20;3-1-2-4/h4-14,17H,3,15-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29);1,4H,2H2.
What are the key properties of 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide?
2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide has a molecular weight of 477.56 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide is sourced from PubChem (CID 171821660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).