tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate

C23H38N6O2 — CID 166454206

IUPACtert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate
SMILESCN1CCN(Cc2ccc3nc(N)n(CCCCCNC(=O)OC(C)(C)C)c3c2)CC1
InChIInChI=1S/C23H38N6O2/c1-23(2,3)31-22(30)25-10-6-5-7-11-29-20-16-18(8-9-19(20)26-21(29)24)17-28-14-12-27(4)13-15-28/h8-9,16H,5-7,10-15,17H2,1-4H3,(H2,24,26)(H,25,30)
InChIKeyFEQKGRPHPQPTDK-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.06
Rot. Bonds8

About tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate

tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate (PubChem CID 166454206) has the molecular formula C23H38N6O2 and a molecular weight of 430.60 g/mol. Its IUPAC name is tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate
PubChem CID166454206
Molecular FormulaC23H38N6O2
Molecular Weight430.60 g/mol
Exact Mass430.31
IUPAC Nametert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate
SMILESCN1CCN(Cc2ccc3nc(N)n(CCCCCNC(=O)OC(C)(C)C)c3c2)CC1
InChIInChI=1S/C23H38N6O2/c1-23(2,3)31-22(30)25-10-6-5-7-11-29-20-16-18(8-9-19(20)26-21(29)24)17-28-14-12-27(4)13-15-28/h8-9,16H,5-7,10-15,17H2,1-4H3,(H2,24,26)(H,25,30)
InChIKeyFEQKGRPHPQPTDK-UHFFFAOYSA-N
XLogP3.06
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[2-[2-(2-aminobenzimidazol-1-yl)ethoxy]ethyl]carbamate
CID 166454289
N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 172541799
tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 155390943
tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate
CID 156808286
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 9474963
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454170
tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate
CID 170778088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate (CID 166454206) is tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate is CN1CCN(Cc2ccc3nc(N)n(CCCCCNC(=O)OC(C)(C)C)c3c2)CC1.
What is the InChIKey of tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate?
The InChIKey is FEQKGRPHPQPTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2/c1-23(2,3)31-22(30)25-10-6-5-7-11-29-20-16-18(8-9-19(20)26-21(29)24)17-28-14-12-27(4)13-15-28/h8-9,16H,5-7,10-15,17H2,1-4H3,(H2,24,26)(H,25,30).
What are the key properties of tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate?
tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate has a molecular weight of 430.60 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate is sourced from PubChem (CID 166454206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).