[(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone

C18H22N4O2 — CID 124727027

IUPAC[(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
SMILESCc1ccccc1[C@H]1CN(C(=O)[C@H]2CCc3n[nH]nc3C2)CCO1
InChIInChI=1S/C18H22N4O2/c1-12-4-2-3-5-14(12)17-11-22(8-9-24-17)18(23)13-6-7-15-16(10-13)20-21-19-15/h2-5,13,17H,6-11H2,1H3,(H,19,20,21)/t13-,17+/m0/s1
InChIKeyCMDFTIHPKNZSIE-SUMWQHHRSA-N
MW326.40 g/mol
LogP1.82
Rot. Bonds2

About [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone

[(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (PubChem CID 124727027) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
PubChem CID124727027
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
SMILESCc1ccccc1[C@H]1CN(C(=O)[C@H]2CCc3n[nH]nc3C2)CCO1
InChIInChI=1S/C18H22N4O2/c1-12-4-2-3-5-14(12)17-11-22(8-9-24-17)18(23)13-6-7-15-16(10-13)20-21-19-15/h2-5,13,17H,6-11H2,1H3,(H,19,20,21)/t13-,17+/m0/s1
InChIKeyCMDFTIHPKNZSIE-SUMWQHHRSA-N
XLogP1.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,3S)-3-aminocyclohexyl]-[(2R)-2-(2-methylphenyl)morpholin-4-yl]methanone
CID 125153639
[2-(2-methylphenyl)morpholin-4-yl]-(oxolan-2-yl)methanone
CID 110364459
ethyl 2-(2-methylphenyl)morpholine-4-carboxylate
CID 71684137
[(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
CID 124726975
3-amino-3-methyl-1-[2-(2-methylphenyl)morpholin-4-yl]butan-1-one
CID 126789841
2-(2-methoxyphenoxy)-1-[2-(2-methylphenyl)morpholin-4-yl]ethanone
CID 110364507
2-(1-aminocyclobutyl)-1-[(2S)-2-(2-methylphenyl)morpholin-4-yl]ethanone
CID 124696262
1-(2-methoxy-5-methylphenyl)-4-[2-(2-methylphenyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 102558175
cyclopentyl-[2-(2-fluorophenyl)morpholin-4-yl]methanone
CID 71684127
(2S)-2-amino-1-[(2R)-2-(2-methylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 124595664
N-(4-chlorophenyl)-2-(2-methylphenyl)morpholine-4-carboxamide
CID 110364497
2-methyl-5-[(2R)-2-(2-methylphenyl)morpholine-4-carbonyl]-1H-pyridin-4-one
CID 97072792

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The IUPAC name of [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (CID 124727027) is [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is Cc1ccccc1[C@H]1CN(C(=O)[C@H]2CCc3n[nH]nc3C2)CCO1.
What is the InChIKey of [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The InChIKey is CMDFTIHPKNZSIE-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-4-2-3-5-14(12)17-11-22(8-9-24-17)18(23)13-6-7-15-16(10-13)20-21-19-15/h2-5,13,17H,6-11H2,1H3,(H,19,20,21)/t13-,17+/m0/s1.
What are the key properties of [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
[(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone has a molecular weight of 326.40 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is sourced from PubChem (CID 124727027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).