N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole

C67H93N5O7 — CID 158420224

IUPACN,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole
SMILESCC(C)c1cccc(C(C)C)c1N.CCCCN(CCCC)c1ccccc1.COCCN(CCOC)CCOCCOCCOc1c(OC)cccc1OC.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C21H16N2.C20H35NO7.C14H23N.C12H19N/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-22-11-8-21(9-12-23-2)10-13-26-14-15-27-16-17-28-20-18(24-3)6-5-7-19(20)25-4;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h1-15H,(H,22,23);5-7H,8-17H2,1-4H3;7-11H,3-6,12-13H2,1-2H3;5-9H,13H2,1-4H3
InChIKeyHAKABDDIXIYKPT-UHFFFAOYSA-N
MW1080.51 g/mol
LogP14.73
Rot. Bonds30

About N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole

N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole (PubChem CID 158420224) has the molecular formula C67H93N5O7 and a molecular weight of 1080.51 g/mol. Its IUPAC name is N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole.

Molecular Properties

Compound NameN,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole
PubChem CID158420224
Molecular FormulaC67H93N5O7
Molecular Weight1080.51 g/mol
Exact Mass1079.71
IUPAC NameN,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole
SMILESCC(C)c1cccc(C(C)C)c1N.CCCCN(CCCC)c1ccccc1.COCCN(CCOC)CCOCCOCCOc1c(OC)cccc1OC.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C21H16N2.C20H35NO7.C14H23N.C12H19N/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-22-11-8-21(9-12-23-2)10-13-26-14-15-27-16-17-28-20-18(24-3)6-5-7-19(20)25-4;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h1-15H,(H,22,23);5-7H,8-17H2,1-4H3;7-11H,3-6,12-13H2,1-2H3;5-9H,13H2,1-4H3
InChIKeyHAKABDDIXIYKPT-UHFFFAOYSA-N
XLogP14.73
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.51
LogP ≤ 514.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4,5-diphenyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
CID 68816851
[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethoxyphenyl] acetate
CID 19095156
4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-N,N-diethyl-2,6-dimethoxyaniline
CID 19810971
4-[2-[4-[(E)-3-(3,4-dimethoxyphenoxy)prop-1-enyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline
CID 68817604
2-(4,5-diphenyl-1H-imidazol-2-yl)-1,3-bis(2-methoxyphenyl)-4,5-diphenyl-2H-imidazole
CID 69303829
4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-diphenoxyphenol
CID 136084448
4-[4-[4-(dimethylamino)phenyl]-5-(phenoxymethyl)-1H-imidazol-2-yl]-2,6-diphenoxyphenol
CID 136084451
4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-diethoxyphenol
CID 136134585
4-[5-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-1H-imidazol-2-yl]-2,6-diphenoxyphenol
CID 137000975
5-[2-[4-[4-(3,4-dimethoxyphenoxy)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine;molecular hydrogen
CID 141937558
4-[2-[4-[3-(3,4-dimethoxyphenoxy)propyl]phenyl]-5-[4-(dimethylamino)cyclohex-3-en-1-yl]-1H-imidazol-4-yl]-N,N-dimethylaniline
CID 141937572
N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,4,5-triphenyl-1H-imidazole
CID 144561241

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole?
The IUPAC name of N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole (CID 158420224) is N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole.
What is the SMILES notation for N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole?
The canonical SMILES for N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole is CC(C)c1cccc(C(C)C)c1N.CCCCN(CCCC)c1ccccc1.COCCN(CCOC)CCOCCOCCOc1c(OC)cccc1OC.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole?
The InChIKey is HAKABDDIXIYKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2.C20H35NO7.C14H23N.C12H19N/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-22-11-8-21(9-12-23-2)10-13-26-14-15-27-16-17-28-20-18(24-3)6-5-7-19(20)25-4;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h1-15H,(H,22,23);5-7H,8-17H2,1-4H3;7-11H,3-6,12-13H2,1-2H3;5-9H,13H2,1-4H3.
What are the key properties of N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole?
N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole has a molecular weight of 1080.51 g/mol, XLogP of 14.73, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylaniline;N-[2-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;2,6-di(propan-2-yl)aniline;2,4,5-triphenyl-1H-imidazole is sourced from PubChem (CID 158420224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).