tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate

C18H28N4O2 — CID 57116484

IUPACtert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate
SMILESCC(CCNCc1nc2ccccc2[nH]1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O2/c1-13(22(5)17(23)24-18(2,3)4)10-11-19-12-16-20-14-8-6-7-9-15(14)21-16/h6-9,13,19H,10-12H2,1-5H3,(H,20,21)
InChIKeyGFPWBQVIKFNLBW-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate

tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate (PubChem CID 57116484) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate
PubChem CID57116484
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate
SMILESCC(CCNCc1nc2ccccc2[nH]1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O2/c1-13(22(5)17(23)24-18(2,3)4)10-11-19-12-16-20-14-8-6-7-9-15(14)21-16/h6-9,13,19H,10-12H2,1-5H3,(H,20,21)
InChIKeyGFPWBQVIKFNLBW-UHFFFAOYSA-N
XLogP3.30
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate (CID 57116484) is tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate is CC(CCNCc1nc2ccccc2[nH]1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate?
The InChIKey is GFPWBQVIKFNLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(22(5)17(23)24-18(2,3)4)10-11-19-12-16-20-14-8-6-7-9-15(14)21-16/h6-9,13,19H,10-12H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate?
tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate has a molecular weight of 332.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 57116484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).