N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline

C27H31N3O — CID 134816131

IUPACN-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline
SMILESCCc1nc2ccc(C)cc2n1CCCCNc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H31N3O/c1-3-27-29-25-15-14-21(2)18-26(25)30(27)17-8-7-16-28-23-12-9-13-24(19-23)31-20-22-10-5-4-6-11-22/h4-6,9-15,18-19,28H,3,7-8,16-17,20H2,1-2H3
InChIKeyFJWSENCMIUVODF-UHFFFAOYSA-N
MW413.57 g/mol
LogP6.38
Rot. Bonds10

About N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline

N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline (PubChem CID 134816131) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline.

Molecular Properties

Compound NameN-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline
PubChem CID134816131
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC NameN-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline
SMILESCCc1nc2ccc(C)cc2n1CCCCNc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H31N3O/c1-3-27-29-25-15-14-21(2)18-26(25)30(27)17-8-7-16-28-23-12-9-13-24(19-23)31-20-22-10-5-4-6-11-22/h4-6,9-15,18-19,28H,3,7-8,16-17,20H2,1-2H3
InChIKeyFJWSENCMIUVODF-UHFFFAOYSA-N
XLogP6.38
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Astemizole
CID 2247
Bisbenzimide
CID 1464
Coumarin 30
CID 100335
Coumarin 7
CID 94381
Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
Deltarasin
CID 73292904
ZK-806711
CID 448065
[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)
CID 169053
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline?
The IUPAC name of N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline (CID 134816131) is N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline.
What is the SMILES notation for N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline?
The canonical SMILES for N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline is CCc1nc2ccc(C)cc2n1CCCCNc1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline?
The InChIKey is FJWSENCMIUVODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-3-27-29-25-15-14-21(2)18-26(25)30(27)17-8-7-16-28-23-12-9-13-24(19-23)31-20-22-10-5-4-6-11-22/h4-6,9-15,18-19,28H,3,7-8,16-17,20H2,1-2H3.
What are the key properties of N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline?
N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline has a molecular weight of 413.57 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-3-phenylmethoxyaniline is sourced from PubChem (CID 134816131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).