N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine

C24H23Cl2N3O2 — CID 66526653

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H23Cl2N3O2/c1-2-30-23-11-16(13-27-14-24-28-20-5-3-4-6-21(20)29-24)7-10-22(23)31-15-17-8-9-18(25)12-19(17)26/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyOJVBGRDBIMNGTO-UHFFFAOYSA-N
MW456.37 g/mol
LogP6.14
Rot. Bonds9

About N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine (PubChem CID 66526653) has the molecular formula C24H23Cl2N3O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
PubChem CID66526653
Molecular FormulaC24H23Cl2N3O2
Molecular Weight456.37 g/mol
Exact Mass455.12
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H23Cl2N3O2/c1-2-30-23-11-16(13-27-14-24-28-20-5-3-4-6-21(20)29-24)7-10-22(23)31-15-17-8-9-18(25)12-19(17)26/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyOJVBGRDBIMNGTO-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

2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 66526965
N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526676
3-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528622
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66537551
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine
CID 66537634
N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
CID 9113063
N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66526764
2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-1H-benzimidazole
CID 19224191
N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
CID 66527055
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 66528949
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66526725
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-4-phenylmethoxyphenyl)methanamine
CID 66526609

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine (CID 66526653) is N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine is CCOc1cc(CNCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine?
The InChIKey is OJVBGRDBIMNGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2/c1-2-30-23-11-16(13-27-14-24-28-20-5-3-4-6-21(20)29-24)7-10-22(23)31-15-17-8-9-18(25)12-19(17)26/h3-12,27H,2,13-15H2,1H3,(H,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-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-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine is sourced from PubChem (CID 66526653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).