[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

C30H33F3N4O2 — CID 22955850

IUPAC[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(Cc2nc3ccccc3n2CC)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C30H33F3N4O2/c1-5-36(6-2)23-15-16-24(20(4)17-23)35-29(38)39-27(21-11-10-12-22(18-21)30(31,32)33)19-28-34-25-13-8-9-14-26(25)37(28)7-3/h8-18,27H,5-7,19H2,1-4H3,(H,35,38)
InChIKeyKHEZLKUTKMMELW-UHFFFAOYSA-N
MW538.61 g/mol
LogP7.76
Rot. Bonds9

About [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22955850) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22955850
Molecular FormulaC30H33F3N4O2
Molecular Weight538.61 g/mol
Exact Mass538.26
IUPAC Name[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(Cc2nc3ccccc3n2CC)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C30H33F3N4O2/c1-5-36(6-2)23-15-16-24(20(4)17-23)35-29(38)39-27(21-11-10-12-22(18-21)30(31,32)33)19-28-34-25-13-8-9-14-26(25)37(28)7-3/h8-18,27H,5-7,19H2,1-4H3,(H,35,38)
InChIKeyKHEZLKUTKMMELW-UHFFFAOYSA-N
XLogP7.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl N-allyl-N-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483341
2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-(methoxymethyl)benzimidazole
CID 22482459
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-acetoxymethylbenzimidazole
CID 22482478
1-[5-aminomethyl-1-(4-fluoro-butyl)-1H-benzoimidazol-2-ylmethyl]-4-methoxy-1H-quinolin-2-one
CID 44433608
[(1S)-1-(4-fluorophenyl)ethyl] N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]carbamate
CID 122485162
1-Methyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methyl]benzimidazole
CID 168274755
Benzyl [2-cyclohexyl-6-(diethylamino)-1H-benzimidazol-5-yl]carbamate
CID 25101002
1-Isopropyl-3-[4-methoxymethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-1,3-dihydro-benzoimidazol-2-one
CID 44442492
benzyl N-[2-cyclohexyl-6-(dipropylamino)-1H-benzimidazol-5-yl]carbamate
CID 71738249
benzyl N-[2-cyclohexyl-6-(dimethylamino)-1H-benzimidazol-5-yl]carbamate
CID 71738387
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate
CID 151217525
benzyl N-[(1H-1,3-benzodiazol-2-yl)methyl]-N-methylcarbamate
CID 16956051

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22955850) is [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(Cc2nc3ccccc3n2CC)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is KHEZLKUTKMMELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-5-36(6-2)23-15-16-24(20(4)17-23)35-29(38)39-27(21-11-10-12-22(18-21)30(31,32)33)19-28-34-25-13-8-9-14-26(25)37(28)7-3/h8-18,27H,5-7,19H2,1-4H3,(H,35,38).
What are the key properties of [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 538.61 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22955850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).