1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol

C21H41N3O4 — CID 59804640

IUPAC1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol
SMILESC/C(CC(C)C)=N\CCN1CCN(CC(O)COCCCOCC2CO2)CC1
InChIInChI=1S/C21H41N3O4/c1-18(2)13-19(3)22-5-6-23-7-9-24(10-8-23)14-20(25)15-26-11-4-12-27-16-21-17-28-21/h18,20-21,25H,4-17H2,1-3H3/b22-19+
InChIKeyHVVAVBZSQOMBEC-ZBJSNUHESA-N
MW399.58 g/mol
LogP1.29
Rot. Bonds15

About 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol

1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol (PubChem CID 59804640) has the molecular formula C21H41N3O4 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol
PubChem CID59804640
Molecular FormulaC21H41N3O4
Molecular Weight399.58 g/mol
Exact Mass399.31
IUPAC Name1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol
SMILESC/C(CC(C)C)=N\CCN1CCN(CC(O)COCCCOCC2CO2)CC1
InChIInChI=1S/C21H41N3O4/c1-18(2)13-19(3)22-5-6-23-7-9-24(10-8-23)14-20(25)15-26-11-4-12-27-16-21-17-28-21/h18,20-21,25H,4-17H2,1-3H3/b22-19+
InChIKeyHVVAVBZSQOMBEC-ZBJSNUHESA-N
XLogP1.29
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol?
The IUPAC name of 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol (CID 59804640) is 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol.
What is the SMILES notation for 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol?
The canonical SMILES for 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol is C/C(CC(C)C)=N\CCN1CCN(CC(O)COCCCOCC2CO2)CC1.
What is the InChIKey of 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol?
The InChIKey is HVVAVBZSQOMBEC-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H41N3O4/c1-18(2)13-19(3)22-5-6-23-7-9-24(10-8-23)14-20(25)15-26-11-4-12-27-16-21-17-28-21/h18,20-21,25H,4-17H2,1-3H3/b22-19+.
What are the key properties of 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol?
1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol has a molecular weight of 399.58 g/mol, XLogP of 1.29, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylpentan-2-ylideneamino)ethyl]piperazin-1-yl]-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol is sourced from PubChem (CID 59804640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).