N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine

C24H23Cl2N3O2 — CID 66526764

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C24H23Cl2N3O2/c1-2-30-22-12-16(13-27-14-23-28-20-9-5-6-10-21(20)29-23)11-19(26)24(22)31-15-17-7-3-4-8-18(17)25/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyMZNWWCBCVCFJSN-UHFFFAOYSA-N
MW456.37 g/mol
LogP6.14
Rot. Bonds9

About N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine (PubChem CID 66526764) has the molecular formula C24H23Cl2N3O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
PubChem CID66526764
Molecular FormulaC24H23Cl2N3O2
Molecular Weight456.37 g/mol
Exact Mass455.12
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C24H23Cl2N3O2/c1-2-30-22-12-16(13-27-14-23-28-20-9-5-6-10-21(20)29-23)11-19(26)24(22)31-15-17-7-3-4-8-18(17)25/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyMZNWWCBCVCFJSN-UHFFFAOYSA-N
XLogP6.14
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162186
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 66526653
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66527377
3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528933
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720793
N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4719150
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208510
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716416
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210500

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine (CID 66526764) is N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine is CCOc1cc(CNCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine?
The InChIKey is MZNWWCBCVCFJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2/c1-2-30-22-12-16(13-27-14-23-28-20-9-5-6-10-21(20)29-23)11-19(26)24(22)31-15-17-7-3-4-8-18(17)25/h3-12,27H,2,13-15H2,1H3,(H,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine has a molecular weight of 456.37 g/mol, XLogP of 6.14, 9 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-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine is sourced from PubChem (CID 66526764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).