1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

C21H31N5O4 — CID 166626596

IUPAC1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCOCC1
InChIInChI=1S/C21H31N5O4/c1-17-15-22-16-26(17)7-3-6-23-21(27)24-18-4-5-19(20(14-18)28-2)30-13-10-25-8-11-29-12-9-25/h4-5,14-16H,3,6-13H2,1-2H3,(H2,23,24,27)
InChIKeyGZGJBTDGUSUPSJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.12
Rot. Bonds10

About 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166626596) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID166626596
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCOCC1
InChIInChI=1S/C21H31N5O4/c1-17-15-22-16-26(17)7-3-6-23-21(27)24-18-4-5-19(20(14-18)28-2)30-13-10-25-8-11-29-12-9-25/h4-5,14-16H,3,6-13H2,1-2H3,(H2,23,24,27)
InChIKeyGZGJBTDGUSUPSJ-UHFFFAOYSA-N
XLogP2.12
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166626596) is 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCOCC1.
What is the InChIKey of 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is GZGJBTDGUSUPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-17-15-22-16-26(17)7-3-6-23-21(27)24-18-4-5-19(20(14-18)28-2)30-13-10-25-8-11-29-12-9-25/h4-5,14-16H,3,6-13H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 417.51 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166626596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).