tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate

C17H24N4O2 — CID 22100837

IUPACtert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)20-13-4-5-14-15(10-13)19-11-18-14/h4-5,10-12,20H,6-9H2,1-3H3,(H,18,19)
InChIKeyUNEHYGTWDYEWDG-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate

tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate (PubChem CID 22100837) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
PubChem CID22100837
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)20-13-4-5-14-15(10-13)19-11-18-14/h4-5,10-12,20H,6-9H2,1-3H3,(H,18,19)
InChIKeyUNEHYGTWDYEWDG-UHFFFAOYSA-N
XLogP3.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
CID 113223911
tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate
CID 103818698
tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
CID 164870318
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate
CID 171103264
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate (CID 22100837) is tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate?
The InChIKey is UNEHYGTWDYEWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)20-13-4-5-14-15(10-13)19-11-18-14/h4-5,10-12,20H,6-9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate?
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate is sourced from PubChem (CID 22100837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).