5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole

C26H30N4O — CID 167604192

IUPAC5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole
SMILESC=C1N(C)c2ccc(Cn3cnc(-c4cccc(OCCC)c4)c3C3CC3)cc2N1C
InChIInChI=1S/C26H30N4O/c1-5-13-31-22-8-6-7-21(15-22)25-26(20-10-11-20)30(17-27-25)16-19-9-12-23-24(14-19)29(4)18(2)28(23)3/h6-9,12,14-15,17,20H,2,5,10-11,13,16H2,1,3-4H3
InChIKeyKPWCJJKYRORSKI-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.62
Rot. Bonds7

About 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole

5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole (PubChem CID 167604192) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole.

Molecular Properties

Compound Name5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole
PubChem CID167604192
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole
SMILESC=C1N(C)c2ccc(Cn3cnc(-c4cccc(OCCC)c4)c3C3CC3)cc2N1C
InChIInChI=1S/C26H30N4O/c1-5-13-31-22-8-6-7-21(15-22)25-26(20-10-11-20)30(17-27-25)16-19-9-12-23-24(14-19)29(4)18(2)28(23)3/h6-9,12,14-15,17,20H,2,5,10-11,13,16H2,1,3-4H3
InChIKeyKPWCJJKYRORSKI-UHFFFAOYSA-N
XLogP5.62
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole?
The IUPAC name of 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole (CID 167604192) is 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole.
What is the SMILES notation for 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole?
The canonical SMILES for 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole is C=C1N(C)c2ccc(Cn3cnc(-c4cccc(OCCC)c4)c3C3CC3)cc2N1C.
What is the InChIKey of 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole?
The InChIKey is KPWCJJKYRORSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-5-13-31-22-8-6-7-21(15-22)25-26(20-10-11-20)30(17-27-25)16-19-9-12-23-24(14-19)29(4)18(2)28(23)3/h6-9,12,14-15,17,20H,2,5,10-11,13,16H2,1,3-4H3.
What are the key properties of 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole?
5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole has a molecular weight of 414.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-cyclopropyl-4-(3-propoxyphenyl)imidazol-1-yl]methyl]-1,3-dimethyl-2-methylidenebenzimidazole is sourced from PubChem (CID 167604192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).