3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C18H36N4O2 — CID 75499663

IUPAC3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCOC1(C)CC(NC(=O)N(C)CCCN2CCN(C)CC2)C1(C)C
InChIInChI=1S/C18H36N4O2/c1-17(2)15(14-18(17,3)24-6)19-16(23)21(5)8-7-9-22-12-10-20(4)11-13-22/h15H,7-14H2,1-6H3,(H,19,23)
InChIKeyVRXLAEBSKRGZJU-UHFFFAOYSA-N
MW340.51 g/mol
LogP1.47
Rot. Bonds6

About 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 75499663) has the molecular formula C18H36N4O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID75499663
Molecular FormulaC18H36N4O2
Molecular Weight340.51 g/mol
Exact Mass340.28
IUPAC Name3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCOC1(C)CC(NC(=O)N(C)CCCN2CCN(C)CC2)C1(C)C
InChIInChI=1S/C18H36N4O2/c1-17(2)15(14-18(17,3)24-6)19-16(23)21(5)8-7-9-22-12-10-20(4)11-13-22/h15H,7-14H2,1-6H3,(H,19,23)
InChIKeyVRXLAEBSKRGZJU-UHFFFAOYSA-N
XLogP1.47
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 75499663) is 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea is COC1(C)CC(NC(=O)N(C)CCCN2CCN(C)CC2)C1(C)C.
What is the InChIKey of 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is VRXLAEBSKRGZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2/c1-17(2)15(14-18(17,3)24-6)19-16(23)21(5)8-7-9-22-12-10-20(4)11-13-22/h15H,7-14H2,1-6H3,(H,19,23).
What are the key properties of 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 340.51 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 75499663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).