3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one

C20H31N3O2 — CID 120981988

IUPAC3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one
SMILESCc1ccc(C)c(C2CN(CCC(=O)N3CCNCC3)C(C)CO2)c1
InChIInChI=1S/C20H31N3O2/c1-15-4-5-16(2)18(12-15)19-13-23(17(3)14-25-19)9-6-20(24)22-10-7-21-8-11-22/h4-5,12,17,19,21H,6-11,13-14H2,1-3H3
InChIKeyITHBLZSUQINWTN-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.89
Rot. Bonds4

About 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one

3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 120981988) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one
PubChem CID120981988
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one
SMILESCc1ccc(C)c(C2CN(CCC(=O)N3CCNCC3)C(C)CO2)c1
InChIInChI=1S/C20H31N3O2/c1-15-4-5-16(2)18(12-15)19-13-23(17(3)14-25-19)9-6-20(24)22-10-7-21-8-11-22/h4-5,12,17,19,21H,6-11,13-14H2,1-3H3
InChIKeyITHBLZSUQINWTN-UHFFFAOYSA-N
XLogP1.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-morpholin-4-ylpropan-1-one
CID 99106789
3-(5-methyl-2-phenylmorpholin-4-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981473
(2R,5R)-4-(2,2-dimethoxyethyl)-2-(2,5-dimethylphenyl)-5-methylmorpholine
CID 99640572
2-(4-aminophenyl)-1-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]ethanone
CID 119806064
1-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-3-piperidin-3-ylbutan-1-one
CID 119806076
[(2S,5R)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 124607190
(2S)-2-amino-1-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propan-1-one;hydrochloride
CID 119336365
1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone
CID 124685919
3-[(2S,5R)-2-(2-chlorophenyl)-5-methylmorpholin-4-yl]propanoic acid
CID 97094798
3-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholin-4-yl]propanoic acid
CID 97094799
5-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]pyrazine-2-carboxamide
CID 100640005
3-(2-methyl-4-phenylpyrrolidin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981772

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one (CID 120981988) is 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one is Cc1ccc(C)c(C2CN(CCC(=O)N3CCNCC3)C(C)CO2)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is ITHBLZSUQINWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-4-5-16(2)18(12-15)19-13-23(17(3)14-25-19)9-6-20(24)22-10-7-21-8-11-22/h4-5,12,17,19,21H,6-11,13-14H2,1-3H3.
What are the key properties of 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one?
3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 345.49 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120981988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).