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

C23H21ClFN3O2 — CID 66537187

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
SMILESCOc1cc(CNCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C23H21ClFN3O2/c1-29-21-10-16(12-26-13-23-27-19-4-2-3-5-20(19)28-23)18(24)11-22(21)30-14-15-6-8-17(25)9-7-15/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyKAWTYOUZBURULB-UHFFFAOYSA-N
MW425.89 g/mol
LogP5.23
Rot. Bonds8

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

N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine (PubChem CID 66537187) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
PubChem CID66537187
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
SMILESCOc1cc(CNCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C23H21ClFN3O2/c1-29-21-10-16(12-26-13-23-27-19-4-2-3-5-20(19)28-23)18(24)11-22(21)30-14-15-6-8-17(25)9-7-15/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyKAWTYOUZBURULB-UHFFFAOYSA-N
XLogP5.23
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine
CID 66537634
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66526716
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66538754
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66537131
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529341
N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
CID 66527055
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-4-phenylmethoxyphenyl)methanamine
CID 66526609
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538563
3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 66537626
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66526725
3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66538056
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 66529102

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine (CID 66537187) is N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine is COc1cc(CNCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine?
The InChIKey is KAWTYOUZBURULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-29-21-10-16(12-26-13-23-27-19-4-2-3-5-20(19)28-23)18(24)11-22(21)30-14-15-6-8-17(25)9-7-15/h2-11,26H,12-14H2,1H3,(H,27,28).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine has a molecular weight of 425.89 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine is sourced from PubChem (CID 66537187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).