tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate

C24H38N5O4+ — CID 122420222

IUPACtert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate
SMILESCCOc1cc2c(cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n(CC)c(CN)[n+]2CC
InChIInChI=1S/C24H38N5O4/c1-7-28-18-14-17(20(32-9-3)15-19(18)29(8-2)21(28)16-25)22(30)26-10-12-27(13-11-26)23(31)33-24(4,5)6/h14-15H,7-13,16,25H2,1-6H3/q+1
InChIKeySJDKLCDKKCJGIT-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.52
Rot. Bonds6

About tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate (PubChem CID 122420222) has the molecular formula C24H38N5O4+ and a molecular weight of 460.60 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate
PubChem CID122420222
Molecular FormulaC24H38N5O4+
Molecular Weight460.60 g/mol
Exact Mass460.29
IUPAC Nametert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate
SMILESCCOc1cc2c(cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n(CC)c(CN)[n+]2CC
InChIInChI=1S/C24H38N5O4/c1-7-28-18-14-17(20(32-9-3)15-19(18)29(8-2)21(28)16-25)22(30)26-10-12-27(13-11-26)23(31)33-24(4,5)6/h14-15H,7-13,16,25H2,1-6H3/q+1
InChIKeySJDKLCDKKCJGIT-UHFFFAOYSA-N
XLogP2.52
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide
CID 162145439
tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane
CID 145120863
tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate
CID 122420316
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
tert-butyl 4-[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
ethyl 5-ethoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]pyridine-4-carboxylate
CID 130406341
tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 163939977
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate (CID 122420222) is tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate is CCOc1cc2c(cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n(CC)c(CN)[n+]2CC.
What is the InChIKey of tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is SJDKLCDKKCJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N5O4/c1-7-28-18-14-17(20(32-9-3)15-19(18)29(8-2)21(28)16-25)22(30)26-10-12-27(13-11-26)23(31)33-24(4,5)6/h14-15H,7-13,16,25H2,1-6H3/q+1.
What are the key properties of tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(aminomethyl)-6-ethoxy-1,3-diethylbenzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 122420222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).