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

C23H36N6O3 — CID 166629350

IUPAC1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCCN(C(=O)NCCCn1cncc1C)c1ccc(OCCN2CCNCC2)c(OC)c1
InChIInChI=1S/C23H36N6O3/c1-4-29(23(30)26-8-5-11-28-18-25-17-19(28)2)20-6-7-21(22(16-20)31-3)32-15-14-27-12-9-24-10-13-27/h6-7,16-18,24H,4-5,8-15H2,1-3H3,(H,26,30)
InChIKeyYEYMYCSITWPLIL-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.11
Rot. Bonds11

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

1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166629350) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID166629350
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC Name1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCCN(C(=O)NCCCn1cncc1C)c1ccc(OCCN2CCNCC2)c(OC)c1
InChIInChI=1S/C23H36N6O3/c1-4-29(23(30)26-8-5-11-28-18-25-17-19(28)2)20-6-7-21(22(16-20)31-3)32-15-14-27-12-9-24-10-13-27/h6-7,16-18,24H,4-5,8-15H2,1-3H3,(H,26,30)
InChIKeyYEYMYCSITWPLIL-UHFFFAOYSA-N
XLogP2.11
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.11
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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Related Compounds

CID 162369621
CID 162369621
CID 6539194
CID 6539194
CID 6539196
CID 6539196
CID 6539198
CID 6539198
CID 6539199
CID 6539199
CID 6539200
CID 6539200
CID 6539216
CID 6539216
CID 132021720
CID 132021720
CID 137650020
CID 137650020
CID 166626228
CID 166626228
CID 166627484
CID 166627484
CID 166631429
CID 166631429

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166629350) is 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is CCN(C(=O)NCCCn1cncc1C)c1ccc(OCCN2CCNCC2)c(OC)c1.
What is the InChIKey of 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is YEYMYCSITWPLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-4-29(23(30)26-8-5-11-28-18-25-17-19(28)2)20-6-7-21(22(16-20)31-3)32-15-14-27-12-9-24-10-13-27/h6-7,16-18,24H,4-5,8-15H2,1-3H3,(H,26,30).
What are the key properties of 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 444.58 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166629350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).