3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride

C36H43ClN4O5 — CID 157468674

IUPAC3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1noc2c1CCCC2.O=C(c1noc2c1CCCC2)N1CC(Cc2ccccc2)C1.c1ccc(CC2CNC2)cc1
InChIInChI=1S/C18H20N2O2.C10H13N.C8H9NO3.ClH/c21-18(17-15-8-4-5-9-16(15)22-19-17)20-11-14(12-20)10-13-6-2-1-3-7-13;1-2-4-9(5-3-1)6-10-7-11-8-10;10-8(11)7-5-3-1-2-4-6(5)12-9-7;/h1-3,6-7,14H,4-5,8-12H2;1-5,10-11H,6-8H2;1-4H2,(H,10,11);1H
InChIKeyMIINEDMQRROJNF-UHFFFAOYSA-N
MW647.22 g/mol
LogP5.99
Rot. Bonds6

About 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride

3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride (PubChem CID 157468674) has the molecular formula C36H43ClN4O5 and a molecular weight of 647.22 g/mol. Its IUPAC name is 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride
PubChem CID157468674
Molecular FormulaC36H43ClN4O5
Molecular Weight647.22 g/mol
Exact Mass646.29
IUPAC Name3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1noc2c1CCCC2.O=C(c1noc2c1CCCC2)N1CC(Cc2ccccc2)C1.c1ccc(CC2CNC2)cc1
InChIInChI=1S/C18H20N2O2.C10H13N.C8H9NO3.ClH/c21-18(17-15-8-4-5-9-16(15)22-19-17)20-11-14(12-20)10-13-6-2-1-3-7-13;1-2-4-9(5-3-1)6-10-7-11-8-10;10-8(11)7-5-3-1-2-4-6(5)12-9-7;/h1-3,6-7,14H,4-5,8-12H2;1-5,10-11H,6-8H2;1-4H2,(H,10,11);1H
InChIKeyMIINEDMQRROJNF-UHFFFAOYSA-N
XLogP5.99
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 45245379
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
[4-(2-fluorophenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 20923855
[(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124955017
[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
CID 120740490
3-benzylazetidine;hydrochloride
CID 54592835
(2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
CID 95707917
N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 166418852
[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106016
[2-(2-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
CID 120733590
(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42499142
N-benzyl-N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 110900748

Frequently Asked Questions

What is the IUPAC name of 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride?
The IUPAC name of 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride (CID 157468674) is 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1noc2c1CCCC2.O=C(c1noc2c1CCCC2)N1CC(Cc2ccccc2)C1.c1ccc(CC2CNC2)cc1.
What is the InChIKey of 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride?
The InChIKey is MIINEDMQRROJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C10H13N.C8H9NO3.ClH/c21-18(17-15-8-4-5-9-16(15)22-19-17)20-11-14(12-20)10-13-6-2-1-3-7-13;1-2-4-9(5-3-1)6-10-7-11-8-10;10-8(11)7-5-3-1-2-4-6(5)12-9-7;/h1-3,6-7,14H,4-5,8-12H2;1-5,10-11H,6-8H2;1-4H2,(H,10,11);1H.
What are the key properties of 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride?
3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride has a molecular weight of 647.22 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 157468674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).