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

C26H34Cl2N4 — CID 508386

IUPACN-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C26H34Cl2N4/c1-2-3-4-5-12-30-17-19-6-8-20(9-7-19)18-32-25-16-23(28)22(27)15-24(25)31-26(32)21-10-13-29-14-11-21/h6-9,15-16,21,29-30H,2-5,10-14,17-18H2,1H3
InChIKeyPEEIJCIBHCIYJU-UHFFFAOYSA-N
MW473.49 g/mol
LogP6.53
Rot. Bonds10

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

N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine (PubChem CID 508386) has the molecular formula C26H34Cl2N4 and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine
PubChem CID508386
Molecular FormulaC26H34Cl2N4
Molecular Weight473.49 g/mol
Exact Mass472.22
IUPAC NameN-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C26H34Cl2N4/c1-2-3-4-5-12-30-17-19-6-8-20(9-7-19)18-32-25-16-23(28)22(27)15-24(25)31-26(32)21-10-13-29-14-11-21/h6-9,15-16,21,29-30H,2-5,10-14,17-18H2,1H3
InChIKeyPEEIJCIBHCIYJU-UHFFFAOYSA-N
XLogP6.53
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 56.53
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]hexan-1-amine?
The IUPAC name of N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine (CID 508386) is N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine?
The canonical SMILES for N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine is CCCCCCNCc1ccc(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]hexan-1-amine?
The InChIKey is PEEIJCIBHCIYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4/c1-2-3-4-5-12-30-17-19-6-8-20(9-7-19)18-32-25-16-23(28)22(27)15-24(25)31-26(32)21-10-13-29-14-11-21/h6-9,15-16,21,29-30H,2-5,10-14,17-18H2,1H3.
What are the key properties of N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine?
N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]hexan-1-amine has a molecular weight of 473.49 g/mol, XLogP of 6.53, 10 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]hexan-1-amine is sourced from PubChem (CID 508386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).