4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine

C27H31ClN4O3 — CID 162654369

IUPAC4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1Cl
InChIInChI=1S/C27H31ClN4O3/c1-18-27(19(2)35-30-18)21-6-7-24-23(17-21)29-26(32(24)11-10-31-12-14-34-15-13-31)9-5-20-4-8-25(33-3)22(28)16-20/h4,6-8,16-17H,5,9-15H2,1-3H3
InChIKeyBMFWCARUVZTJGG-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.09
Rot. Bonds8

About 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine

4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine (PubChem CID 162654369) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine
PubChem CID162654369
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1Cl
InChIInChI=1S/C27H31ClN4O3/c1-18-27(19(2)35-30-18)21-6-7-24-23(17-21)29-26(32(24)11-10-31-12-14-34-15-13-31)9-5-20-4-8-25(33-3)22(28)16-20/h4,6-8,16-17H,5,9-15H2,1-3H3
InChIKeyBMFWCARUVZTJGG-UHFFFAOYSA-N
XLogP5.09
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine (CID 162654369) is 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine is COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1Cl.
What is the InChIKey of 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine?
The InChIKey is BMFWCARUVZTJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-18-27(19(2)35-30-18)21-6-7-24-23(17-21)29-26(32(24)11-10-31-12-14-34-15-13-31)9-5-20-4-8-25(33-3)22(28)16-20/h4,6-8,16-17H,5,9-15H2,1-3H3.
What are the key properties of 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine?
4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine has a molecular weight of 495.02 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 162654369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).