1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one

C18H25N3O3 — CID 161181132

IUPAC1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one
SMILESCCCC(=O)COc1ccc2c(c1)nc(CN)n2C1CCOCC1
InChIInChI=1S/C18H25N3O3/c1-2-3-14(22)12-24-15-4-5-17-16(10-15)20-18(11-19)21(17)13-6-8-23-9-7-13/h4-5,10,13H,2-3,6-9,11-12,19H2,1H3
InChIKeyUSLUIRQGVACPRA-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.59
Rot. Bonds7

About 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one

1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one (PubChem CID 161181132) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one
PubChem CID161181132
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one
SMILESCCCC(=O)COc1ccc2c(c1)nc(CN)n2C1CCOCC1
InChIInChI=1S/C18H25N3O3/c1-2-3-14(22)12-24-15-4-5-17-16(10-15)20-18(11-19)21(17)13-6-8-23-9-7-13/h4-5,10,13H,2-3,6-9,11-12,19H2,1H3
InChIKeyUSLUIRQGVACPRA-UHFFFAOYSA-N
XLogP2.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one?
The IUPAC name of 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one (CID 161181132) is 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one?
The canonical SMILES for 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one is CCCC(=O)COc1ccc2c(c1)nc(CN)n2C1CCOCC1.
What is the InChIKey of 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one?
The InChIKey is USLUIRQGVACPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-3-14(22)12-24-15-4-5-17-16(10-15)20-18(11-19)21(17)13-6-8-23-9-7-13/h4-5,10,13H,2-3,6-9,11-12,19H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one?
1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one has a molecular weight of 331.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1-(oxan-4-yl)benzimidazol-5-yl]oxypentan-2-one is sourced from PubChem (CID 161181132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).