heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate

C24H40N4O4 — CID 134427995

IUPACheptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate
SMILESCCCCCC(C)OC(=O)Cn1ccnc1CCC(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H40N4O4/c1-3-4-5-6-20(2)32-24(30)19-28-14-11-25-22(28)7-8-23(29)27-12-9-21(10-13-27)26-15-17-31-18-16-26/h11,14,20-21H,3-10,12-13,15-19H2,1-2H3
InChIKeyUARWZDSRVUMJAU-UHFFFAOYSA-N
MW448.61 g/mol
LogP2.65
Rot. Bonds11

About heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate

heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate (PubChem CID 134427995) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameheptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate
PubChem CID134427995
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Nameheptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate
SMILESCCCCCC(C)OC(=O)Cn1ccnc1CCC(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H40N4O4/c1-3-4-5-6-20(2)32-24(30)19-28-14-11-25-22(28)7-8-23(29)27-12-9-21(10-13-27)26-15-17-31-18-16-26/h11,14,20-21H,3-10,12-13,15-19H2,1-2H3
InChIKeyUARWZDSRVUMJAU-UHFFFAOYSA-N
XLogP2.65
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate?
The IUPAC name of heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate (CID 134427995) is heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate.
What is the SMILES notation for heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate?
The canonical SMILES for heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate is CCCCCC(C)OC(=O)Cn1ccnc1CCC(=O)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate?
The InChIKey is UARWZDSRVUMJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-3-4-5-6-20(2)32-24(30)19-28-14-11-25-22(28)7-8-23(29)27-12-9-21(10-13-27)26-15-17-31-18-16-26/h11,14,20-21H,3-10,12-13,15-19H2,1-2H3.
What are the key properties of heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate?
heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate has a molecular weight of 448.61 g/mol, XLogP of 2.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate is sourced from PubChem (CID 134427995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).