N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine

C30H30ClN3O3 — CID 59845900

IUPACN-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)Cc1ccc2nc(-c3ccc(Cc4cc(Cl)ccc4OCc4ccccc4)o3)[nH]c2c1
InChIInChI=1S/C30H30ClN3O3/c1-34(14-15-35-2)19-22-8-11-26-27(16-22)33-30(32-26)29-13-10-25(37-29)18-23-17-24(31)9-12-28(23)36-20-21-6-4-3-5-7-21/h3-13,16-17H,14-15,18-20H2,1-2H3,(H,32,33)
InChIKeyNJWNEVHUBIDCIT-UHFFFAOYSA-N
MW516.04 g/mol
LogP6.72
Rot. Bonds11

About N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine

N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine (PubChem CID 59845900) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine
PubChem CID59845900
Molecular FormulaC30H30ClN3O3
Molecular Weight516.04 g/mol
Exact Mass515.20
IUPAC NameN-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)Cc1ccc2nc(-c3ccc(Cc4cc(Cl)ccc4OCc4ccccc4)o3)[nH]c2c1
InChIInChI=1S/C30H30ClN3O3/c1-34(14-15-35-2)19-22-8-11-26-27(16-22)33-30(32-26)29-13-10-25(37-29)18-23-17-24(31)9-12-28(23)36-20-21-6-4-3-5-7-21/h3-13,16-17H,14-15,18-20H2,1-2H3,(H,32,33)
InChIKeyNJWNEVHUBIDCIT-UHFFFAOYSA-N
XLogP6.72
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 16112820
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CID 459929
N-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-chlorophenyl)-2-furamide
CID 1112705
N-[4-(1H-benzimidazol-2-yl)phenyl]-5-chloro-2-methoxybenzamide
CID 1367400
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CID 11511483
2-(4-(2-(1-(4-chlorobenzyl)piperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11712859
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-fluoro-1H-benzimidazole
CID 44530241
6-chloro-2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole
CID 44530242
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-5,6-difluoro-1H-benzimidazole
CID 44530260
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4,5-difluoro-1H-benzimidazole
CID 44530261
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 44530262

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine?
The IUPAC name of N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine (CID 59845900) is N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine?
The canonical SMILES for N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine is COCCN(C)Cc1ccc2nc(-c3ccc(Cc4cc(Cl)ccc4OCc4ccccc4)o3)[nH]c2c1.
What is the InChIKey of N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine?
The InChIKey is NJWNEVHUBIDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-34(14-15-35-2)19-22-8-11-26-27(16-22)33-30(32-26)29-13-10-25(37-29)18-23-17-24(31)9-12-28(23)36-20-21-6-4-3-5-7-21/h3-13,16-17H,14-15,18-20H2,1-2H3,(H,32,33).
What are the key properties of N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine?
N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine has a molecular weight of 516.04 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 59845900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).