1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea

C21H36N4O4S — CID 56527340

IUPAC1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea
SMILESCN1CCN(CCCCNC(=O)N(C)CCCOc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H36N4O4S/c1-23-14-16-25(17-15-23)13-5-4-11-22-21(26)24(2)12-6-18-29-19-7-9-20(10-8-19)30(3,27)28/h7-10H,4-6,11-18H2,1-3H3,(H,22,26)
InChIKeyURLQCIDZURVGGA-UHFFFAOYSA-N
MW440.61 g/mol
LogP1.53
Rot. Bonds11

About 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea

1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea (PubChem CID 56527340) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea
PubChem CID56527340
Molecular FormulaC21H36N4O4S
Molecular Weight440.61 g/mol
Exact Mass440.25
IUPAC Name1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea
SMILESCN1CCN(CCCCNC(=O)N(C)CCCOc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H36N4O4S/c1-23-14-16-25(17-15-23)13-5-4-11-22-21(26)24(2)12-6-18-29-19-7-9-20(10-8-19)30(3,27)28/h7-10H,4-6,11-18H2,1-3H3,(H,22,26)
InChIKeyURLQCIDZURVGGA-UHFFFAOYSA-N
XLogP1.53
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea?
The IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea (CID 56527340) is 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea?
The canonical SMILES for 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea is CN1CCN(CCCCNC(=O)N(C)CCCOc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea?
The InChIKey is URLQCIDZURVGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-23-14-16-25(17-15-23)13-5-4-11-22-21(26)24(2)12-6-18-29-19-7-9-20(10-8-19)30(3,27)28/h7-10H,4-6,11-18H2,1-3H3,(H,22,26).
What are the key properties of 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea?
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea has a molecular weight of 440.61 g/mol, XLogP of 1.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea is sourced from PubChem (CID 56527340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).