N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine

C22H29BrN6O — CID 22711790

IUPACN-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
SMILESCC(OCn1c(NC2CCN(CCN)CC2)nc2ccccc21)c1cccc(Br)n1
InChIInChI=1S/C22H29BrN6O/c1-16(18-6-4-8-21(23)26-18)30-15-29-20-7-3-2-5-19(20)27-22(29)25-17-9-12-28(13-10-17)14-11-24/h2-8,16-17H,9-15,24H2,1H3,(H,25,27)
InChIKeyDOZRCUGFRIVDOV-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.76
Rot. Bonds8

About N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine

N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine (PubChem CID 22711790) has the molecular formula C22H29BrN6O and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
PubChem CID22711790
Molecular FormulaC22H29BrN6O
Molecular Weight473.42 g/mol
Exact Mass472.16
IUPAC NameN-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
SMILESCC(OCn1c(NC2CCN(CCN)CC2)nc2ccccc21)c1cccc(Br)n1
InChIInChI=1S/C22H29BrN6O/c1-16(18-6-4-8-21(23)26-18)30-15-29-20-7-3-2-5-19(20)27-22(29)25-17-9-12-28(13-10-17)14-11-24/h2-8,16-17H,9-15,24H2,1H3,(H,25,27)
InChIKeyDOZRCUGFRIVDOV-UHFFFAOYSA-N
XLogP3.76
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
CID 87587489
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine
CID 511008
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-amine
CID 22343470
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]benzimidazol-2-amine
CID 22343536
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine
CID 68821853
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-amine
CID 22343514
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742
N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
CID 156621011
N-piperidin-4-yl-1-(2-propan-2-yloxyethyl)benzimidazol-2-amine;hydroiodide
CID 86756598
but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol
CID 159801214
1-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-sulfanylurea
CID 88707524

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine?
The IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine (CID 22711790) is N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine.
What is the SMILES notation for N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine?
The canonical SMILES for N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine is CC(OCn1c(NC2CCN(CCN)CC2)nc2ccccc21)c1cccc(Br)n1.
What is the InChIKey of N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine?
The InChIKey is DOZRCUGFRIVDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O/c1-16(18-6-4-8-21(23)26-18)30-15-29-20-7-3-2-5-19(20)27-22(29)25-17-9-12-28(13-10-17)14-11-24/h2-8,16-17H,9-15,24H2,1H3,(H,25,27).
What are the key properties of N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine?
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine has a molecular weight of 473.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine is sourced from PubChem (CID 22711790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).