2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

C22H25N3O2 — CID 53089328

IUPAC2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCN1CCCC1CNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C22H25N3O2/c1-2-25-12-6-9-18(25)15-23-22(26)17-10-11-19-20(14-17)27-21(24-19)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18H,2,6,9,12-13,15H2,1H3,(H,23,26)
InChIKeyZBDDIYKKUDYXPW-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.63
Rot. Bonds6

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

2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 53089328) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID53089328
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCN1CCCC1CNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C22H25N3O2/c1-2-25-12-6-9-18(25)15-23-22(26)17-10-11-19-20(14-17)27-21(24-19)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18H,2,6,9,12-13,15H2,1H3,(H,23,26)
InChIKeyZBDDIYKKUDYXPW-UHFFFAOYSA-N
XLogP3.63
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 95074858
N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
CID 53089357
2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide
CID 53089368
N-[(1-ethylpyrrolidin-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 43403017
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-iodobenzamide
CID 8839724
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 92895804
2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
CID 53089354
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692846
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
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]furan-2-carboxamide
CID 94017739
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 53089328) is 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide is CCN1CCCC1CNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1.
What is the InChIKey of 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is ZBDDIYKKUDYXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-25-12-6-9-18(25)15-23-22(26)17-10-11-19-20(14-17)27-21(24-19)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18H,2,6,9,12-13,15H2,1H3,(H,23,26).
What are the key properties of 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 53089328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).