1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea

C24H39N5O3 — CID 56527331

IUPAC1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
SMILESCC1CN(C(=O)c2ccc(CNC(=O)NCCCCN3CCN(C)CC3)cc2)CC(C)O1
InChIInChI=1S/C24H39N5O3/c1-19-17-29(18-20(2)32-19)23(30)22-8-6-21(7-9-22)16-26-24(31)25-10-4-5-11-28-14-12-27(3)13-15-28/h6-9,19-20H,4-5,10-18H2,1-3H3,(H2,25,26,31)
InChIKeyKDCFPKZOCPIXHI-UHFFFAOYSA-N
MW445.61 g/mol
LogP1.76
Rot. Bonds8

About 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 56527331) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
PubChem CID56527331
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
SMILESCC1CN(C(=O)c2ccc(CNC(=O)NCCCCN3CCN(C)CC3)cc2)CC(C)O1
InChIInChI=1S/C24H39N5O3/c1-19-17-29(18-20(2)32-19)23(30)22-8-6-21(7-9-22)16-26-24(31)25-10-4-5-11-28-14-12-27(3)13-15-28/h6-9,19-20H,4-5,10-18H2,1-3H3,(H2,25,26,31)
InChIKeyKDCFPKZOCPIXHI-UHFFFAOYSA-N
XLogP1.76
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea (CID 56527331) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea is CC1CN(C(=O)c2ccc(CNC(=O)NCCCCN3CCN(C)CC3)cc2)CC(C)O1.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The InChIKey is KDCFPKZOCPIXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-19-17-29(18-20(2)32-19)23(30)22-8-6-21(7-9-22)16-26-24(31)25-10-4-5-11-28-14-12-27(3)13-15-28/h6-9,19-20H,4-5,10-18H2,1-3H3,(H2,25,26,31).
What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 445.61 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 56527331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).