tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate

C18H26N4O2 — CID 113223911

IUPACtert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
SMILESCc1nc2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1
InChIInChI=1S/C18H26N4O2/c1-12-19-15-6-5-14(11-16(15)20-12)21-13-7-9-22(10-8-13)17(23)24-18(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3,(H,19,20)
InChIKeyJSPNTCKSWCFHLF-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate (PubChem CID 113223911) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
PubChem CID113223911
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Nametert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
SMILESCc1nc2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1
InChIInChI=1S/C18H26N4O2/c1-12-19-15-6-5-14(11-16(15)20-12)21-13-7-9-22(10-8-13)17(23)24-18(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3,(H,19,20)
InChIKeyJSPNTCKSWCFHLF-UHFFFAOYSA-N
XLogP3.68
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate
CID 103818698
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837
tert-butyl 4-[(6-hydroxy-2-methyl-1H-benzimidazol-5-yl)oxy]piperidine-1-carboxylate
CID 22100795
tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate
CID 171103264
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-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate (CID 113223911) is tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate is Cc1nc2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.
What is the InChIKey of tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate?
The InChIKey is JSPNTCKSWCFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12-19-15-6-5-14(11-16(15)20-12)21-13-7-9-22(10-8-13)17(23)24-18(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 113223911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).