N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine

C34H45N3O2 — CID 58967341

IUPACN-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
SMILESCCCCOc1ccc2nc(CN(Cc3ccc(OCc4ccccc4)cc3)CC(C)C)n(CCCC)c2c1
InChIInChI=1S/C34H45N3O2/c1-5-7-20-37-33-22-31(38-21-8-6-2)18-19-32(33)35-34(37)25-36(23-27(3)4)24-28-14-16-30(17-15-28)39-26-29-12-10-9-11-13-29/h9-19,22,27H,5-8,20-21,23-26H2,1-4H3
InChIKeyUIIQTYGOKOCRJO-UHFFFAOYSA-N
MW527.75 g/mol
LogP8.25
Rot. Bonds16

About N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine

N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine (PubChem CID 58967341) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
PubChem CID58967341
Molecular FormulaC34H45N3O2
Molecular Weight527.75 g/mol
Exact Mass527.35
IUPAC NameN-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
SMILESCCCCOc1ccc2nc(CN(Cc3ccc(OCc4ccccc4)cc3)CC(C)C)n(CCCC)c2c1
InChIInChI=1S/C34H45N3O2/c1-5-7-20-37-33-22-31(38-21-8-6-2)18-19-32(33)35-34(37)25-36(23-27(3)4)24-28-14-16-30(17-15-28)39-26-29-12-10-9-11-13-29/h9-19,22,27H,5-8,20-21,23-26H2,1-4H3
InChIKeyUIIQTYGOKOCRJO-UHFFFAOYSA-N
XLogP8.25
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699099
1-butyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998302
6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole
CID 67095641
1-decyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998310
tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
CID 10282752
tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 10122707
1-[3-(4-ethylphenoxy)propyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997919
2-(naphthalen-2-yloxymethyl)-1-undecylbenzimidazole
CID 4238705
1-hexyl-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 4631814
2-[(4-ethylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16998389
1-(4-naphthalen-2-yloxybutyl)-2-(phenoxymethyl)benzimidazole
CID 18879280

Frequently Asked Questions

What is the IUPAC name of N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine (CID 58967341) is N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine is CCCCOc1ccc2nc(CN(Cc3ccc(OCc4ccccc4)cc3)CC(C)C)n(CCCC)c2c1.
What is the InChIKey of N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine?
The InChIKey is UIIQTYGOKOCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O2/c1-5-7-20-37-33-22-31(38-21-8-6-2)18-19-32(33)35-34(37)25-36(23-27(3)4)24-28-14-16-30(17-15-28)39-26-29-12-10-9-11-13-29/h9-19,22,27H,5-8,20-21,23-26H2,1-4H3.
What are the key properties of N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine?
N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine has a molecular weight of 527.75 g/mol, XLogP of 8.25, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 58967341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).