N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline

C33H35N3O5 — CID 167465588

IUPACN-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CN(Cc2ccc3nc[nH]c3c2)c2cccc(OCCOCCOc3cccc(OC)c3)c2)c1
InChIInChI=1S/C33H35N3O5/c1-37-28-8-3-6-25(18-28)22-36(23-26-12-13-32-33(19-26)35-24-34-32)27-7-4-10-30(20-27)40-16-14-39-15-17-41-31-11-5-9-29(21-31)38-2/h3-13,18-21,24H,14-17,22-23H2,1-2H3,(H,34,35)
InChIKeyICAYHZVFTAMLAQ-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.26
Rot. Bonds15

About N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline

N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline (PubChem CID 167465588) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline
PubChem CID167465588
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC NameN-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CN(Cc2ccc3nc[nH]c3c2)c2cccc(OCCOCCOc3cccc(OC)c3)c2)c1
InChIInChI=1S/C33H35N3O5/c1-37-28-8-3-6-25(18-28)22-36(23-26-12-13-32-33(19-26)35-24-34-32)27-7-4-10-30(20-27)40-16-14-39-15-17-41-31-11-5-9-29(21-31)38-2/h3-13,18-21,24H,14-17,22-23H2,1-2H3,(H,34,35)
InChIKeyICAYHZVFTAMLAQ-UHFFFAOYSA-N
XLogP6.26
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 167465198
2-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxymethyl]-N,N-bis[(3-methoxyphenyl)methyl]pyridin-4-amine
CID 167466330
3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline
CID 167466319
N-[(3-methoxyphenyl)methyl]-3-[2-(2-phenylmethoxyethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 167465674
5-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N,N-bis[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 167465337
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxy]aniline
CID 167466346
1-methoxy-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2263044
N,N-bis[(3-methoxyphenyl)methyl]-2-[2-(2-phenylmethoxyethoxy)ethoxy]pyridin-4-amine
CID 171483692
N,N-bis[(3-methoxyphenyl)methyl]-2-[2-(2-phenylmethoxyethoxy)ethoxymethyl]pyridin-4-amine
CID 167465242
3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline
CID 167465647
N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465345
4-[2-(3-methoxyphenoxy)ethoxymethyl]-N,N-bis[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 167465417

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline?
The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline (CID 167465588) is N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline.
What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline?
The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline is COc1cccc(CN(Cc2ccc3nc[nH]c3c2)c2cccc(OCCOCCOc3cccc(OC)c3)c2)c1.
What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline?
The InChIKey is ICAYHZVFTAMLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-37-28-8-3-6-25(18-28)22-36(23-26-12-13-32-33(19-26)35-24-34-32)27-7-4-10-30(20-27)40-16-14-39-15-17-41-31-11-5-9-29(21-31)38-2/h3-13,18-21,24H,14-17,22-23H2,1-2H3,(H,34,35).
What are the key properties of N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline?
N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline has a molecular weight of 553.66 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 167465588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).