methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate

C22H32N4O4 — CID 22911277

IUPACmethyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate
SMILESCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(CCC(=O)OC)c1
InChIInChI=1S/C22H32N4O4/c1-4-5-12-23-22(28)25-21-17(2)8-6-9-19(21)30-14-7-13-26-15-18(24-16-26)10-11-20(27)29-3/h6,8-9,15-16H,4-5,7,10-14H2,1-3H3,(H2,23,25,28)
InChIKeyMPQWWHSFLMHQNY-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.69
Rot. Bonds12

About methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate

methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate (PubChem CID 22911277) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate
PubChem CID22911277
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Namemethyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate
SMILESCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(CCC(=O)OC)c1
InChIInChI=1S/C22H32N4O4/c1-4-5-12-23-22(28)25-21-17(2)8-6-9-19(21)30-14-7-13-26-15-18(24-16-26)10-11-20(27)29-3/h6,8-9,15-16H,4-5,7,10-14H2,1-3H3,(H2,23,25,28)
InChIKeyMPQWWHSFLMHQNY-UHFFFAOYSA-N
XLogP3.69
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate (CID 22911277) is methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate is CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(CCC(=O)OC)c1.
What is the InChIKey of methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate?
The InChIKey is MPQWWHSFLMHQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-5-12-23-22(28)25-21-17(2)8-6-9-19(21)30-14-7-13-26-15-18(24-16-26)10-11-20(27)29-3/h6,8-9,15-16H,4-5,7,10-14H2,1-3H3,(H2,23,25,28).
What are the key properties of methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate?
methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate has a molecular weight of 416.52 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate is sourced from PubChem (CID 22911277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).