1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide

C28H27N5O3 — CID 11213816

IUPAC1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide
SMILESCC(COc1ccccn1)Oc1ccc(-n2cnc3cc(C(=O)NCCn4cccc4)ccc32)cc1
InChIInChI=1S/C28H27N5O3/c1-21(19-35-27-6-2-3-13-29-27)36-24-10-8-23(9-11-24)33-20-31-25-18-22(7-12-26(25)33)28(34)30-14-17-32-15-4-5-16-32/h2-13,15-16,18,20-21H,14,17,19H2,1H3,(H,30,34)
InChIKeyZATKONZQGYEQKS-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.50
Rot. Bonds10

About 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide

1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide (PubChem CID 11213816) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide
PubChem CID11213816
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide
SMILESCC(COc1ccccn1)Oc1ccc(-n2cnc3cc(C(=O)NCCn4cccc4)ccc32)cc1
InChIInChI=1S/C28H27N5O3/c1-21(19-35-27-6-2-3-13-29-27)36-24-10-8-23(9-11-24)33-20-31-25-18-22(7-12-26(25)33)28(34)30-14-17-32-15-4-5-16-32/h2-13,15-16,18,20-21H,14,17,19H2,1H3,(H,30,34)
InChIKeyZATKONZQGYEQKS-UHFFFAOYSA-N
XLogP4.50
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 3474778
N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)benzamide
CID 11339681
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
N-(3-((2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl)oxy)phenyl)-4-(dimethylamino)benzamide
CID 16099859
N-methyl-4-{[2-({3-[2-(pyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}pyridine-2-carboxamide
CID 17755213
4-({2-[(4-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037364
4-({2-[(2-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040783
4-({2-[(cyclohexylmethyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040925
N-methyl-4-[(2-{methyl[2-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040937
1-Methyl-2-[3-(trifluoromethyl)phenylamino]-5-[2-(methylcarbamoyl)-4-pyridinyloxy]-1H-benzoimidazole
CID 22040941
N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041171

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide (CID 11213816) is 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide is CC(COc1ccccn1)Oc1ccc(-n2cnc3cc(C(=O)NCCn4cccc4)ccc32)cc1.
What is the InChIKey of 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is ZATKONZQGYEQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-21(19-35-27-6-2-3-13-29-27)36-24-10-8-23(9-11-24)33-20-31-25-18-22(7-12-26(25)33)28(34)30-14-17-32-15-4-5-16-32/h2-13,15-16,18,20-21H,14,17,19H2,1H3,(H,30,34).
What are the key properties of 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide?
1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-pyridin-2-yloxypropan-2-yloxy)phenyl]-N-(2-pyrrol-1-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 11213816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).