1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea

C22H33N5O4 — CID 155568709

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(N(CCN2CCOCC2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C22H33N5O4/c1-18-16-23-17-26(18)8-4-7-24-22(28)27(10-9-25-11-13-31-14-12-25)19-5-6-20(29-2)21(15-19)30-3/h5-6,15-17H,4,7-14H2,1-3H3,(H,24,28)
InChIKeyZGQNJFZRNXMPTL-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.15
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 155568709) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea
PubChem CID155568709
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(N(CCN2CCOCC2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C22H33N5O4/c1-18-16-23-17-26(18)8-4-7-24-22(28)27(10-9-25-11-13-31-14-12-25)19-5-6-20(29-2)21(15-19)30-3/h5-6,15-17H,4,7-14H2,1-3H3,(H,24,28)
InChIKeyZGQNJFZRNXMPTL-UHFFFAOYSA-N
XLogP2.15
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea (CID 155568709) is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea is COc1ccc(N(CCN2CCOCC2)C(=O)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is ZGQNJFZRNXMPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-18-16-23-17-26(18)8-4-7-24-22(28)27(10-9-25-11-13-31-14-12-25)19-5-6-20(29-2)21(15-19)30-3/h5-6,15-17H,4,7-14H2,1-3H3,(H,24,28).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea?
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 431.54 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 155568709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).