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

C22H34N6O3 — CID 166634682

IUPAC1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C22H34N6O3/c1-18-16-23-17-28(18)8-4-7-24-22(29)25-19-5-6-20(21(15-19)30-3)31-14-13-27-11-9-26(2)10-12-27/h5-6,15-17H,4,7-14H2,1-3H3,(H2,24,25,29)
InChIKeyWYARPQNYBCLWKC-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.04
Rot. Bonds10

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

1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166634682) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID166634682
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C22H34N6O3/c1-18-16-23-17-28(18)8-4-7-24-22(29)25-19-5-6-20(21(15-19)30-3)31-14-13-27-11-9-26(2)10-12-27/h5-6,15-17H,4,7-14H2,1-3H3,(H2,24,25,29)
InChIKeyWYARPQNYBCLWKC-UHFFFAOYSA-N
XLogP2.04
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.04
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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166634682) is 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1.
What is the InChIKey of 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is WYARPQNYBCLWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-18-16-23-17-28(18)8-4-7-24-22(29)25-19-5-6-20(21(15-19)30-3)31-14-13-27-11-9-26(2)10-12-27/h5-6,15-17H,4,7-14H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 430.55 g/mol, XLogP of 2.04, 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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166634682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).