1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea

C18H34N4O2 — CID 71985676

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCCOC1CC(NC(=O)NC(C)CN2CCN(C)CC2)C12CCC2
InChIInChI=1S/C18H34N4O2/c1-4-24-16-12-15(18(16)6-5-7-18)20-17(23)19-14(2)13-22-10-8-21(3)9-11-22/h14-16H,4-13H2,1-3H3,(H2,19,20,23)
InChIKeyFLGRRCDIXPBXHF-UHFFFAOYSA-N
MW338.50 g/mol
LogP1.27
Rot. Bonds6

About 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea (PubChem CID 71985676) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
PubChem CID71985676
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCCOC1CC(NC(=O)NC(C)CN2CCN(C)CC2)C12CCC2
InChIInChI=1S/C18H34N4O2/c1-4-24-16-12-15(18(16)6-5-7-18)20-17(23)19-14(2)13-22-10-8-21(3)9-11-22/h14-16H,4-13H2,1-3H3,(H2,19,20,23)
InChIKeyFLGRRCDIXPBXHF-UHFFFAOYSA-N
XLogP1.27
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea (CID 71985676) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea is CCOC1CC(NC(=O)NC(C)CN2CCN(C)CC2)C12CCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The InChIKey is FLGRRCDIXPBXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-4-24-16-12-15(18(16)6-5-7-18)20-17(23)19-14(2)13-22-10-8-21(3)9-11-22/h14-16H,4-13H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea has a molecular weight of 338.50 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 71985676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).