2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole

C19H19ClN2O — CID 75131872

IUPAC2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(C3CCN(Cc4cccc(Cl)c4)C3)nc2c1
InChIInChI=1S/C19H19ClN2O/c1-13-5-6-18-17(9-13)21-19(23-18)15-7-8-22(12-15)11-14-3-2-4-16(20)10-14/h2-6,9-10,15H,7-8,11-12H2,1H3
InChIKeyLHUUGKQLMUDCTQ-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.78
Rot. Bonds3

About 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole

2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole (PubChem CID 75131872) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
PubChem CID75131872
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(C3CCN(Cc4cccc(Cl)c4)C3)nc2c1
InChIInChI=1S/C19H19ClN2O/c1-13-5-6-18-17(9-13)21-19(23-18)15-7-8-22(12-15)11-14-3-2-4-16(20)10-14/h2-6,9-10,15H,7-8,11-12H2,1H3
InChIKeyLHUUGKQLMUDCTQ-UHFFFAOYSA-N
XLogP4.78
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042
5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 51137049
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]ethanamine
CID 82167785
1-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]butan-2-amine
CID 82167787
5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55766602
3-(5-methyl-1,3-benzoxazol-2-yl)-N-phenylpyrrolidin-1-amine
CID 91352161
6-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 92563327
5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 75132020
2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 51137111
5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615140
4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole (CID 75131872) is 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(C3CCN(Cc4cccc(Cl)c4)C3)nc2c1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole?
The InChIKey is LHUUGKQLMUDCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-13-5-6-18-17(9-13)21-19(23-18)15-7-8-22(12-15)11-14-3-2-4-16(20)10-14/h2-6,9-10,15H,7-8,11-12H2,1H3.
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole?
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 326.83 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 75131872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).