N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

C42H47Br2N9O2 — CID 161100931

IUPACN-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CCN(C)C.CN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)Cc1ccccc1
InChIInChI=1S/C22H21BrN4O.C20H26BrN5O/c1-27(15-16-5-3-2-4-6-16)11-12-28-19-9-7-17(8-10-19)21-25-20-13-18(23)14-24-22(20)26-21;1-4-26(10-9-25(2)3)11-12-27-17-7-5-15(6-8-17)19-23-18-13-16(21)14-22-20(18)24-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,25,26);5-8,13-14H,4,9-12H2,1-3H3,(H,22,23,24)
InChIKeyUIKIOXUSLJQBMT-UHFFFAOYSA-N
MW869.71 g/mol
LogP8.55
Rot. Bonds16

About N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (PubChem CID 161100931) has the molecular formula C42H47Br2N9O2 and a molecular weight of 869.71 g/mol. Its IUPAC name is N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
PubChem CID161100931
Molecular FormulaC42H47Br2N9O2
Molecular Weight869.71 g/mol
Exact Mass867.22
IUPAC NameN-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CCN(C)C.CN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)Cc1ccccc1
InChIInChI=1S/C22H21BrN4O.C20H26BrN5O/c1-27(15-16-5-3-2-4-6-16)11-12-28-19-9-7-17(8-10-19)21-25-20-13-18(23)14-24-22(20)26-21;1-4-26(10-9-25(2)3)11-12-27-17-7-5-15(6-8-17)19-23-18-13-16(21)14-22-20(18)24-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,25,26);5-8,13-14H,4,9-12H2,1-3H3,(H,22,23,24)
InChIKeyUIKIOXUSLJQBMT-UHFFFAOYSA-N
XLogP8.55
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.71
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87735307
2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 10004038
6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridine
CID 23025816
6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 87736156
6-bromo-2-naphthalen-2-yl-1H-imidazo[4,5-b]pyridine
CID 23025864
4-(aminomethyl)-2-[4-[[methyl(2-phenoxyethyl)amino]methyl]phenyl]-1H-pyrimidin-6-one
CID 135899343
6-bromo-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 69214242
6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 87735688
2-(4-ethoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82796070
4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)benzonitrile
CID 54939914
3-[4-(1H-benzimidazol-2-yl)phenoxy]-N,N-diethylpropan-1-amine
CID 19938404
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-methyl-2-phenoxyethanamine
CID 19079462

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (CID 161100931) is N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is CCN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CCN(C)C.CN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The InChIKey is UIKIOXUSLJQBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O.C20H26BrN5O/c1-27(15-16-5-3-2-4-6-16)11-12-28-19-9-7-17(8-10-19)21-25-20-13-18(23)14-24-22(20)26-21;1-4-26(10-9-25(2)3)11-12-27-17-7-5-15(6-8-17)19-23-18-13-16(21)14-22-20(18)24-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,25,26);5-8,13-14H,4,9-12H2,1-3H3,(H,22,23,24).
What are the key properties of N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine has a molecular weight of 869.71 g/mol, XLogP of 8.55, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N'-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 161100931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).