1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one

C25H34ClN5O4 — CID 132768683

IUPAC1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
SMILESCc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCn3ccnc3)CCO2)ccc1Cl
InChIInChI=1S/C25H34ClN5O4/c1-20-15-21(3-4-22(20)26)34-18-25(16-24(33)30-11-9-28(2)10-12-30)17-31(13-14-35-25)23(32)5-7-29-8-6-27-19-29/h3-4,6,8,15,19H,5,7,9-14,16-18H2,1-2H3
InChIKeyMZUBSUNVTMOOPV-UHFFFAOYSA-N
MW504.03 g/mol
LogP2.08
Rot. Bonds8

About 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one

1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one (PubChem CID 132768683) has the molecular formula C25H34ClN5O4 and a molecular weight of 504.03 g/mol. Its IUPAC name is 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
PubChem CID132768683
Molecular FormulaC25H34ClN5O4
Molecular Weight504.03 g/mol
Exact Mass503.23
IUPAC Name1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
SMILESCc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCn3ccnc3)CCO2)ccc1Cl
InChIInChI=1S/C25H34ClN5O4/c1-20-15-21(3-4-22(20)26)34-18-25(16-24(33)30-11-9-28(2)10-12-30)17-31(13-14-35-25)23(32)5-7-29-8-6-27-19-29/h3-4,6,8,15,19H,5,7,9-14,16-18H2,1-2H3
InChIKeyMZUBSUNVTMOOPV-UHFFFAOYSA-N
XLogP2.08
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one
CID 132769468
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4-fluoro-N-methylanilino)propan-1-one
CID 132769464
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769326
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(2-methylphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769134
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769441
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 132768348
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one
CID 132767334
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]pentan-1-one
CID 110081323
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 155990302
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
1-[2-(hydroxymethyl)-2-[(2-methylphenyl)methyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132764590

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one?
The IUPAC name of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one (CID 132768683) is 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one?
The canonical SMILES for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one is Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCn3ccnc3)CCO2)ccc1Cl.
What is the InChIKey of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one?
The InChIKey is MZUBSUNVTMOOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O4/c1-20-15-21(3-4-22(20)26)34-18-25(16-24(33)30-11-9-28(2)10-12-30)17-31(13-14-35-25)23(32)5-7-29-8-6-27-19-29/h3-4,6,8,15,19H,5,7,9-14,16-18H2,1-2H3.
What are the key properties of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one?
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one has a molecular weight of 504.03 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 132768683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).