1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one

C37H42Cl2N8O3 — CID 71314715

IUPAC1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
SMILESO=c1n(CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C37H42Cl2N8O3/c38-25-7-9-31-29(23-25)40-35(48)46(31)27-11-19-42(20-12-27)15-3-17-44-33-5-1-2-6-34(33)45(37(44)50)18-4-16-43-21-13-28(14-22-43)47-32-10-8-26(39)24-30(32)41-36(47)49/h1-2,5-10,23-24,27-28H,3-4,11-22H2,(H,40,48)(H,41,49)
InChIKeyKKGRTVZPTBEQCV-UHFFFAOYSA-N
MW717.70 g/mol
LogP5.85
Rot. Bonds10

About 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one

1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one (PubChem CID 71314715) has the molecular formula C37H42Cl2N8O3 and a molecular weight of 717.70 g/mol. Its IUPAC name is 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
PubChem CID71314715
Molecular FormulaC37H42Cl2N8O3
Molecular Weight717.70 g/mol
Exact Mass716.28
IUPAC Name1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
SMILESO=c1n(CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C37H42Cl2N8O3/c38-25-7-9-31-29(23-25)40-35(48)46(31)27-11-19-42(20-12-27)15-3-17-44-33-5-1-2-6-34(33)45(37(44)50)18-4-16-43-21-13-28(14-22-43)47-32-10-8-26(39)24-30(32)41-36(47)49/h1-2,5-10,23-24,27-28H,3-4,11-22H2,(H,40,48)(H,41,49)
InChIKeyKKGRTVZPTBEQCV-UHFFFAOYSA-N
XLogP5.85
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one with MolForge

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Related Compounds

6-chloro-3-[1-[2-(methylamino)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172967762
6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
CID 5255699
4-chloro-N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 53470220
6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate
CID 163339086
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
6-chloro-3-[1-[(6-phenyl-2-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 19863552
2,5-dichloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 21428849
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide
CID 21428799
3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 158710613
3-(4-aminocyclohexyl)-6-chloro-1H-benzimidazol-2-one;hydrochloride
CID 118292535

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one?
The IUPAC name of 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one (CID 71314715) is 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one?
The canonical SMILES for 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one is O=c1n(CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one?
The InChIKey is KKGRTVZPTBEQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2N8O3/c38-25-7-9-31-29(23-25)40-35(48)46(31)27-11-19-42(20-12-27)15-3-17-44-33-5-1-2-6-34(33)45(37(44)50)18-4-16-43-21-13-28(14-22-43)47-32-10-8-26(39)24-30(32)41-36(47)49/h1-2,5-10,23-24,27-28H,3-4,11-22H2,(H,40,48)(H,41,49).
What are the key properties of 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one?
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one has a molecular weight of 717.70 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one is sourced from PubChem (CID 71314715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).