N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine

C26H25ClN4O3 — CID 160622221

IUPACN-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
SMILESClc1ccc(Oc2ccc(CNc3nc4ccc(CC5COC5)cc4n3C3COC3)cc2)nc1
InChIInChI=1S/C26H25ClN4O3/c27-20-4-8-25(28-12-20)34-22-5-1-17(2-6-22)11-29-26-30-23-7-3-18(9-19-13-32-14-19)10-24(23)31(26)21-15-33-16-21/h1-8,10,12,19,21H,9,11,13-16H2,(H,29,30)
InChIKeyRGVSMYRIMIDODN-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.25
Rot. Bonds8

About N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine

N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine (PubChem CID 160622221) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
PubChem CID160622221
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC NameN-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
SMILESClc1ccc(Oc2ccc(CNc3nc4ccc(CC5COC5)cc4n3C3COC3)cc2)nc1
InChIInChI=1S/C26H25ClN4O3/c27-20-4-8-25(28-12-20)34-22-5-1-17(2-6-22)11-29-26-30-23-7-3-18(9-19-13-32-14-19)10-24(23)31(26)21-15-33-16-21/h1-8,10,12,19,21H,9,11,13-16H2,(H,29,30)
InChIKeyRGVSMYRIMIDODN-UHFFFAOYSA-N
XLogP5.25
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The IUPAC name of N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine (CID 160622221) is N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine is Clc1ccc(Oc2ccc(CNc3nc4ccc(CC5COC5)cc4n3C3COC3)cc2)nc1.
What is the InChIKey of N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The InChIKey is RGVSMYRIMIDODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c27-20-4-8-25(28-12-20)34-22-5-1-17(2-6-22)11-29-26-30-23-7-3-18(9-19-13-32-14-19)10-24(23)31(26)21-15-33-16-21/h1-8,10,12,19,21H,9,11,13-16H2,(H,29,30).
What are the key properties of N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine has a molecular weight of 476.96 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-1-(oxetan-3-yl)-6-(oxetan-3-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 160622221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).