2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide

C20H21N3O2 — CID 68627071

IUPAC2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide
SMILESCC1(c2nc3c(C(N)=O)cccc3o2)CCCN1Cc1ccccc1
InChIInChI=1S/C20H21N3O2/c1-20(11-6-12-23(20)13-14-7-3-2-4-8-14)19-22-17-15(18(21)24)9-5-10-16(17)25-19/h2-5,7-10H,6,11-13H2,1H3,(H2,21,24)
InChIKeyDCBOTIBSLFOIDE-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.44
Rot. Bonds4

About 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide

2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 68627071) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID68627071
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide
SMILESCC1(c2nc3c(C(N)=O)cccc3o2)CCCN1Cc1ccccc1
InChIInChI=1S/C20H21N3O2/c1-20(11-6-12-23(20)13-14-7-3-2-4-8-14)19-22-17-15(18(21)24)9-5-10-16(17)25-19/h2-5,7-10H,6,11-13H2,1H3,(H2,21,24)
InChIKeyDCBOTIBSLFOIDE-UHFFFAOYSA-N
XLogP3.44
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide (CID 68627071) is 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide is CC1(c2nc3c(C(N)=O)cccc3o2)CCCN1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is DCBOTIBSLFOIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-20(11-6-12-23(20)13-14-7-3-2-4-8-14)19-22-17-15(18(21)24)9-5-10-16(17)25-19/h2-5,7-10H,6,11-13H2,1H3,(H2,21,24).
What are the key properties of 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide?
2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 68627071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).