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

C26H35N3O2 — CID 15984336

IUPAC(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
SMILESCN1CCN(c2ccccc2C[C@H]2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)CC1
InChIInChI=1S/C26H35N3O2/c1-26(2,3)21-9-11-22(12-10-21)29-17-18-31-24(25(29)30)19-20-7-5-6-8-23(20)28-15-13-27(4)14-16-28/h5-12,24H,13-19H2,1-4H3/t24-/m1/s1
InChIKeyRRSZPJNZYROTPX-XMMPIXPASA-N
MW421.59 g/mol
LogP3.71
Rot. Bonds4

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

(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one (PubChem CID 15984336) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
PubChem CID15984336
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
SMILESCN1CCN(c2ccccc2C[C@H]2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)CC1
InChIInChI=1S/C26H35N3O2/c1-26(2,3)21-9-11-22(12-10-21)29-17-18-31-24(25(29)30)19-20-7-5-6-8-23(20)28-15-13-27(4)14-16-28/h5-12,24H,13-19H2,1-4H3/t24-/m1/s1
InChIKeyRRSZPJNZYROTPX-XMMPIXPASA-N
XLogP3.71
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one?
The IUPAC name of (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one (CID 15984336) is (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one.
What is the SMILES notation for (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one?
The canonical SMILES for (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one is CN1CCN(c2ccccc2C[C@H]2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)CC1.
What is the InChIKey of (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one?
The InChIKey is RRSZPJNZYROTPX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H35N3O2/c1-26(2,3)21-9-11-22(12-10-21)29-17-18-31-24(25(29)30)19-20-7-5-6-8-23(20)28-15-13-27(4)14-16-28/h5-12,24H,13-19H2,1-4H3/t24-/m1/s1.
What are the key properties of (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one?
(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one has a molecular weight of 421.59 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 15984336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).