N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine

C26H35Cl2N5 — CID 508390

IUPACN'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine
SMILESNCCCCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C26H35Cl2N5/c27-22-15-24-25(16-23(22)28)33(26(32-24)21-9-13-30-14-10-21)18-20-7-5-19(6-8-20)17-31-12-4-2-1-3-11-29/h5-8,15-16,21,30-31H,1-4,9-14,17-18,29H2
InChIKeyYKVZNBNWQZZUJD-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.47
Rot. Bonds11

About N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine

N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine (PubChem CID 508390) has the molecular formula C26H35Cl2N5 and a molecular weight of 488.51 g/mol. Its IUPAC name is N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine
PubChem CID508390
Molecular FormulaC26H35Cl2N5
Molecular Weight488.51 g/mol
Exact Mass487.23
IUPAC NameN'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine
SMILESNCCCCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C26H35Cl2N5/c27-22-15-24-25(16-23(22)28)33(26(32-24)21-9-13-30-14-10-21)18-20-7-5-19(6-8-20)17-31-12-4-2-1-3-11-29/h5-8,15-16,21,30-31H,1-4,9-14,17-18,29H2
InChIKeyYKVZNBNWQZZUJD-UHFFFAOYSA-N
XLogP5.47
TPSA67.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]hexane-1,6-diamine?
The IUPAC name of N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine (CID 508390) is N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine?
The canonical SMILES for N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine is NCCCCCCNCc1ccc(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]hexane-1,6-diamine?
The InChIKey is YKVZNBNWQZZUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N5/c27-22-15-24-25(16-23(22)28)33(26(32-24)21-9-13-30-14-10-21)18-20-7-5-19(6-8-20)17-31-12-4-2-1-3-11-29/h5-8,15-16,21,30-31H,1-4,9-14,17-18,29H2.
What are the key properties of N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine?
N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexane-1,6-diamine has a molecular weight of 488.51 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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]hexane-1,6-diamine is sourced from PubChem (CID 508390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).