N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine

C22H18Cl2FN3O — CID 66527055

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
SMILESFc1ccc(COc2ccc(Cl)cc2CNCc2nc3ccccc3[nH]2)c(Cl)c1
InChIInChI=1S/C22H18Cl2FN3O/c23-16-6-8-21(29-13-14-5-7-17(25)10-18(14)24)15(9-16)11-26-12-22-27-19-3-1-2-4-20(19)28-22/h1-10,26H,11-13H2,(H,27,28)
InChIKeySNLRQWQGTHHKAN-UHFFFAOYSA-N
MW430.31 g/mol
LogP5.88
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine (PubChem CID 66527055) has the molecular formula C22H18Cl2FN3O and a molecular weight of 430.31 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
PubChem CID66527055
Molecular FormulaC22H18Cl2FN3O
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
SMILESFc1ccc(COc2ccc(Cl)cc2CNCc2nc3ccccc3[nH]2)c(Cl)c1
InChIInChI=1S/C22H18Cl2FN3O/c23-16-6-8-21(29-13-14-5-7-17(25)10-18(14)24)15(9-16)11-26-12-22-27-19-3-1-2-4-20(19)28-22/h1-10,26H,11-13H2,(H,27,28)
InChIKeySNLRQWQGTHHKAN-UHFFFAOYSA-N
XLogP5.88
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526676
3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528626
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66526725
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 66526653
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66537187
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538511
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66537551
3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529023
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66537131
2-[(2-chloro-4-fluorophenyl)methyl]-1H-benzimidazole
CID 54469755
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718772
2-(1H-benzimidazol-2-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526972

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine (CID 66527055) is N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine is Fc1ccc(COc2ccc(Cl)cc2CNCc2nc3ccccc3[nH]2)c(Cl)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine?
The InChIKey is SNLRQWQGTHHKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O/c23-16-6-8-21(29-13-14-5-7-17(25)10-18(14)24)15(9-16)11-26-12-22-27-19-3-1-2-4-20(19)28-22/h1-10,26H,11-13H2,(H,27,28).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine has a molecular weight of 430.31 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 66527055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).