4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one

C27H37N3O2 — CID 11166454

IUPAC4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
SMILESCc1cccc(CC2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)c1N1CCN(C)CC1
InChIInChI=1S/C27H37N3O2/c1-20-7-6-8-21(25(20)29-15-13-28(5)14-16-29)19-24-26(31)30(17-18-32-24)23-11-9-22(10-12-23)27(2,3)4/h6-12,24H,13-19H2,1-5H3
InChIKeyOEVZNEDWPWFKEG-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.02
Rot. Bonds4

About 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one

4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one (PubChem CID 11166454) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
PubChem CID11166454
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
SMILESCc1cccc(CC2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)c1N1CCN(C)CC1
InChIInChI=1S/C27H37N3O2/c1-20-7-6-8-21(25(20)29-15-13-28(5)14-16-29)19-24-26(31)30(17-18-32-24)23-11-9-22(10-12-23)27(2,3)4/h6-12,24H,13-19H2,1-5H3
InChIKeyOEVZNEDWPWFKEG-UHFFFAOYSA-N
XLogP4.02
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 15984336
4-(2,6-dimethylphenyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 117008392
3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 22343561
1-(2-ethyl-6-methylphenyl)-4-(1-methylpiperidin-4-yl)piperidine
CID 59110945
2-(hydroxymethyl)-4-phenylmorpholin-3-one
CID 117008608
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
CID 11611550
1-(2,6-diethylphenyl)-4-methylpiperazine
CID 58732893
4-(4-bromophenyl)-2-(hydroxymethyl)morpholin-3-one
CID 117008639
1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
1-(2-ethyl-6-methylphenyl)piperidin-4-one
CID 117028332
4-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106761
N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562743

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one?
The IUPAC name of 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one (CID 11166454) is 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one is Cc1cccc(CC2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)c1N1CCN(C)CC1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one?
The InChIKey is OEVZNEDWPWFKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20-7-6-8-21(25(20)29-15-13-28(5)14-16-29)19-24-26(31)30(17-18-32-24)23-11-9-22(10-12-23)27(2,3)4/h6-12,24H,13-19H2,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one?
4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one has a molecular weight of 435.61 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-[[3-methyl-2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 11166454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).