N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide

C20H21N3O2 — CID 90619120

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)c1
InChIInChI=1S/C20H21N3O2/c1-14-6-4-7-15(12-14)19(24)21-13-16-8-5-11-23(16)20-22-17-9-2-3-10-18(17)25-20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,24)
InChIKeyUXEYNZQFIMADLH-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.54
Rot. Bonds4

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide (PubChem CID 90619120) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide
PubChem CID90619120
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)c1
InChIInChI=1S/C20H21N3O2/c1-14-6-4-7-15(12-14)19(24)21-13-16-8-5-11-23(16)20-22-17-9-2-3-10-18(17)25-20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,24)
InChIKeyUXEYNZQFIMADLH-UHFFFAOYSA-N
XLogP3.54
TPSA58.37 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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-diethoxybenzamide
CID 90619088
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 99874520
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide
CID 90618958
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide
CID 90618979
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 99874511
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide
CID 90619044
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 99874453
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 90619125
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-thiophen-3-ylbenzamide
CID 90618959
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 90618857
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 99874530

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide (CID 90619120) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)c1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide?
The InChIKey is UXEYNZQFIMADLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14-6-4-7-15(12-14)19(24)21-13-16-8-5-11-23(16)20-22-17-9-2-3-10-18(17)25-20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,24).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide has a molecular weight of 335.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 90619120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).