N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine

C25H32Cl2N4 — CID 508385

IUPACN-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine
SMILESCCCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C25H32Cl2N4/c1-2-3-4-11-29-16-18-5-7-19(8-6-18)17-31-24-15-22(27)21(26)14-23(24)30-25(31)20-9-12-28-13-10-20/h5-8,14-15,20,28-29H,2-4,9-13,16-17H2,1H3
InChIKeyAYBRNKVGNNATNE-UHFFFAOYSA-N
MW459.47 g/mol
LogP6.14
Rot. Bonds9

About N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine

N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine (PubChem CID 508385) has the molecular formula C25H32Cl2N4 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine
PubChem CID508385
Molecular FormulaC25H32Cl2N4
Molecular Weight459.47 g/mol
Exact Mass458.20
IUPAC NameN-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine
SMILESCCCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C25H32Cl2N4/c1-2-3-4-11-29-16-18-5-7-19(8-6-18)17-31-24-15-22(27)21(26)14-23(24)30-25(31)20-9-12-28-13-10-20/h5-8,14-15,20,28-29H,2-4,9-13,16-17H2,1H3
InChIKeyAYBRNKVGNNATNE-UHFFFAOYSA-N
XLogP6.14
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine?
The IUPAC name of N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine (CID 508385) is N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine.
What is the SMILES notation for N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine?
The canonical SMILES for N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine is CCCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine?
The InChIKey is AYBRNKVGNNATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N4/c1-2-3-4-11-29-16-18-5-7-19(8-6-18)17-31-24-15-22(27)21(26)14-23(24)30-25(31)20-9-12-28-13-10-20/h5-8,14-15,20,28-29H,2-4,9-13,16-17H2,1H3.
What are the key properties of N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine?
N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine has a molecular weight of 459.47 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentan-1-amine is sourced from PubChem (CID 508385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).