1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea

C21H31N5O2 — CID 50750465

IUPAC1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea
SMILESCOCCCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIInChI=1S/C21H31N5O2/c1-28-13-5-10-25-11-12-26-19-9-8-17(14-18(19)24-20(26)15-25)23-21(27)22-16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3,(H2,22,23,27)
InChIKeyGVYHCIHBFVHBSW-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.34
Rot. Bonds6

About 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea

1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea (PubChem CID 50750465) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea
PubChem CID50750465
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea
SMILESCOCCCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIInChI=1S/C21H31N5O2/c1-28-13-5-10-25-11-12-26-19-9-8-17(14-18(19)24-20(26)15-25)23-21(27)22-16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3,(H2,22,23,27)
InChIKeyGVYHCIHBFVHBSW-UHFFFAOYSA-N
XLogP3.34
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea (CID 50750465) is 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea is COCCCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1.
What is the InChIKey of 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea?
The InChIKey is GVYHCIHBFVHBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-28-13-5-10-25-11-12-26-19-9-8-17(14-18(19)24-20(26)15-25)23-21(27)22-16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3,(H2,22,23,27).
What are the key properties of 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea?
1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea has a molecular weight of 385.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea is sourced from PubChem (CID 50750465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).