N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine

C28H33BrN6O — CID 21037340

IUPACN-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(CNCCCN4CCCCC4)c3)ccc21
InChIInChI=1S/C28H33BrN6O/c1-34-27-11-10-24(19-26(27)33-28(34)32-22-8-6-21(29)7-9-22)36-25-12-14-31-23(18-25)20-30-13-5-17-35-15-3-2-4-16-35/h6-12,14,18-19,30H,2-5,13,15-17,20H2,1H3,(H,32,33)
InChIKeyGFOFUVURQPSTPR-UHFFFAOYSA-N
MW549.52 g/mol
LogP6.23
Rot. Bonds10

About N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine

N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 21037340) has the molecular formula C28H33BrN6O and a molecular weight of 549.52 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine
PubChem CID21037340
Molecular FormulaC28H33BrN6O
Molecular Weight549.52 g/mol
Exact Mass548.19
IUPAC NameN-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(CNCCCN4CCCCC4)c3)ccc21
InChIInChI=1S/C28H33BrN6O/c1-34-27-11-10-24(19-26(27)33-28(34)32-22-8-6-21(29)7-9-22)36-25-12-14-31-23(18-25)20-30-13-5-17-35-15-3-2-4-16-35/h6-12,14,18-19,30H,2-5,13,15-17,20H2,1H3,(H,32,33)
InChIKeyGFOFUVURQPSTPR-UHFFFAOYSA-N
XLogP6.23
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The IUPAC name of N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine (CID 21037340) is N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The canonical SMILES for N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine is Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(CNCCCN4CCCCC4)c3)ccc21.
What is the InChIKey of N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The InChIKey is GFOFUVURQPSTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN6O/c1-34-27-11-10-24(19-26(27)33-28(34)32-22-8-6-21(29)7-9-22)36-25-12-14-31-23(18-25)20-30-13-5-17-35-15-3-2-4-16-35/h6-12,14,18-19,30H,2-5,13,15-17,20H2,1H3,(H,32,33).
What are the key properties of N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine?
N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 549.52 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 21037340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).