2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide

C26H27N3O2 — CID 53089354

IUPAC2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
SMILESCN(CCCNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1)Cc1ccccc1
InChIInChI=1S/C26H27N3O2/c1-29(19-21-11-6-3-7-12-21)16-8-15-27-26(30)22-13-14-23-24(18-22)31-25(28-23)17-20-9-4-2-5-10-20/h2-7,9-14,18H,8,15-17,19H2,1H3,(H,27,30)
InChIKeyXNFRJSLIOYMNFI-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.67
Rot. Bonds9

About 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide

2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 53089354) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
PubChem CID53089354
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
SMILESCN(CCCNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1)Cc1ccccc1
InChIInChI=1S/C26H27N3O2/c1-29(19-21-11-6-3-7-12-21)16-8-15-27-26(30)22-13-14-23-24(18-22)31-25(28-23)17-20-9-4-2-5-10-20/h2-7,9-14,18H,8,15-17,19H2,1H3,(H,27,30)
InChIKeyXNFRJSLIOYMNFI-UHFFFAOYSA-N
XLogP4.67
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089382
N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
CID 53089357
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25302746
2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089385
2-benzyl-N-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089283
3-amino-N-[3-[benzyl(methyl)amino]propyl]benzamide;dihydrochloride
CID 119835670
4-N-[3-[benzyl(methyl)amino]propyl]benzene-1,4-dicarboxamide
CID 41306684
2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide
CID 100786845
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011
2-benzyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 53089347
2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089328

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide (CID 53089354) is 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide is CN(CCCNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is XNFRJSLIOYMNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-29(19-21-11-6-3-7-12-21)16-8-15-27-26(30)22-13-14-23-24(18-22)31-25(28-23)17-20-9-4-2-5-10-20/h2-7,9-14,18H,8,15-17,19H2,1H3,(H,27,30).
What are the key properties of 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide?
2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 53089354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).