3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one

C19H22BrN5O — CID 10273364

IUPAC3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C19H22BrN5O/c20-15-6-7-18(21-14-15)24-12-10-23(11-13-24)8-3-9-25-17-5-2-1-4-16(17)22-19(25)26/h1-2,4-7,14H,3,8-13H2,(H,22,26)
InChIKeyMCSYMLRIEIEKEJ-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.70
Rot. Bonds5

About 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one

3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 10273364) has the molecular formula C19H22BrN5O and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one
PubChem CID10273364
Molecular FormulaC19H22BrN5O
Molecular Weight416.32 g/mol
Exact Mass415.10
IUPAC Name3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C19H22BrN5O/c20-15-6-7-18(21-14-15)24-12-10-23(11-13-24)8-3-9-25-17-5-2-1-4-16(17)22-19(25)26/h1-2,4-7,14H,3,8-13H2,(H,22,26)
InChIKeyMCSYMLRIEIEKEJ-UHFFFAOYSA-N
XLogP2.70
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one (CID 10273364) is 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCN1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is MCSYMLRIEIEKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O/c20-15-6-7-18(21-14-15)24-12-10-23(11-13-24)8-3-9-25-17-5-2-1-4-16(17)22-19(25)26/h1-2,4-7,14H,3,8-13H2,(H,22,26).
What are the key properties of 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 416.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10273364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).