N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride

C22H30Cl2N4O — CID 70006975

IUPACN-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride
SMILESCOc1ccc2nc(-c3ccc(CNCCN4CCCCC4)cc3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C22H28N4O.2ClH/c1-27-19-9-10-20-21(15-19)25-22(24-20)18-7-5-17(6-8-18)16-23-11-14-26-12-3-2-4-13-26;;/h5-10,15,23H,2-4,11-14,16H2,1H3,(H,24,25);2*1H
InChIKeyKYAOHUZNOBIFRX-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.66
Rot. Bonds7

About N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride

N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride (PubChem CID 70006975) has the molecular formula C22H30Cl2N4O and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride
PubChem CID70006975
Molecular FormulaC22H30Cl2N4O
Molecular Weight437.42 g/mol
Exact Mass436.18
IUPAC NameN-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride
SMILESCOc1ccc2nc(-c3ccc(CNCCN4CCCCC4)cc3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C22H28N4O.2ClH/c1-27-19-9-10-20-21(15-19)25-22(24-20)18-7-5-17(6-8-18)16-23-11-14-26-12-3-2-4-13-26;;/h5-10,15,23H,2-4,11-14,16H2,1H3,(H,24,25);2*1H
InChIKeyKYAOHUZNOBIFRX-UHFFFAOYSA-N
XLogP4.66
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.66
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-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride?
The IUPAC name of N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride (CID 70006975) is N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride.
What is the SMILES notation for N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride?
The canonical SMILES for N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride is COc1ccc2nc(-c3ccc(CNCCN4CCCCC4)cc3)[nH]c2c1.Cl.Cl.
What is the InChIKey of N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride?
The InChIKey is KYAOHUZNOBIFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.2ClH/c1-27-19-9-10-20-21(15-19)25-22(24-20)18-7-5-17(6-8-18)16-23-11-14-26-12-3-2-4-13-26;;/h5-10,15,23H,2-4,11-14,16H2,1H3,(H,24,25);2*1H.
What are the key properties of N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride?
N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride has a molecular weight of 437.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride is sourced from PubChem (CID 70006975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).