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

C29H38ClFN4O4 — CID 132769464

About 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

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 (PubChem CID 132769464) has the molecular formula C29H38ClFN4O4 and a molecular weight of 561.10 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-(4-fluoro-N-methylanilino)propan-1-one.

Molecular Properties

• Compound Name: 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
• PubChem CID: 132769464
• Molecular Formula: C29H38ClFN4O4
• Molecular Weight: 561.10 g/mol
• Exact Mass: 560.26
• IUPAC Name: 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
• SMILES: Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCN(C)c3ccc(F)cc3)CCO2)ccc1Cl
• InChI: InChI=1S/C29H38ClFN4O4/c1-22-18-25(8-9-26(22)30)38-21-29(19-28(37)34-14-12-32(2)13-15-34)20-35(16-17-39-29)27(36)10-11-33(3)24-6-4-23(31)5-7-24/h4-9,18H,10-17,19-21H2,1-3H3
• InChIKey: NGHJORGUJSXFQV-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.10
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-fluoro-N-methylanilino)propan-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-(4-fluoro-N-methylanilino)propan-1-one (CID 132769464) is 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.

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-(4-fluoro-N-methylanilino)propan-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-(4-fluoro-N-methylanilino)propan-1-one is Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCN(C)c3ccc(F)cc3)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-(4-fluoro-N-methylanilino)propan-1-one?

The InChIKey is NGHJORGUJSXFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4O4/c1-22-18-25(8-9-26(22)30)38-21-29(19-28(37)34-14-12-32(2)13-15-34)20-35(16-17-39-29)27(36)10-11-33(3)24-6-4-23(31)5-7-24/h4-9,18H,10-17,19-21H2,1-3H3.

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-(4-fluoro-N-methylanilino)propan-1-one?

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 has a molecular weight of 561.10 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-fluoro-N-methylanilino)propan-1-one is sourced from PubChem (CID 132769464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).