1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one

C25H30N4O — CID 139073818

IUPAC1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
SMILESCCc1nc2ccccc2n1CCCC(=O)CCCn1c(CC)nc2ccccc21
InChIInChI=1S/C25H30N4O/c1-3-24-26-20-13-5-7-15-22(20)28(24)17-9-11-19(30)12-10-18-29-23-16-8-6-14-21(23)27-25(29)4-2/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3
InChIKeyGDEMNQJCNQLIPI-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.34
Rot. Bonds10

About 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one

1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one (PubChem CID 139073818) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one.

Molecular Properties

Compound Name1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
PubChem CID139073818
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
SMILESCCc1nc2ccccc2n1CCCC(=O)CCCn1c(CC)nc2ccccc21
InChIInChI=1S/C25H30N4O/c1-3-24-26-20-13-5-7-15-22(20)28(24)17-9-11-19(30)12-10-18-29-23-16-8-6-14-21(23)27-25(29)4-2/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3
InChIKeyGDEMNQJCNQLIPI-UHFFFAOYSA-N
XLogP5.34
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 53347020
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3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
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2-amino-6-(2-ethylbenzimidazol-1-yl)-2-methylhexan-1-ol
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ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
6-amino-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 116572144
N-cyclopropyl-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 115602213
N-[3-(2-ethylbenzimidazol-1-yl)propyl]aniline
CID 63105255
2-ethyl-1-(4-phenylmethoxybutyl)benzimidazole
CID 122190742
2-ethyl-1-(4-pyridin-4-yloxybutyl)benzimidazole
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CID 134815891

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one?
The IUPAC name of 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one (CID 139073818) is 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one.
What is the SMILES notation for 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one?
The canonical SMILES for 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one is CCc1nc2ccccc2n1CCCC(=O)CCCn1c(CC)nc2ccccc21.
What is the InChIKey of 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one?
The InChIKey is GDEMNQJCNQLIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-3-24-26-20-13-5-7-15-22(20)28(24)17-9-11-19(30)12-10-18-29-23-16-8-6-14-21(23)27-25(29)4-2/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3.
What are the key properties of 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one?
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one has a molecular weight of 402.54 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one is sourced from PubChem (CID 139073818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).