tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate

C17H29N5O3 — CID 67602762

IUPACtert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1nc(C)n(C(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)c1CN
InChIInChI=1S/C17H29N5O3/c1-11-14(9-18)22(12(2)19-11)15(23)20-13-7-6-8-21(10-13)16(24)25-17(3,4)5/h13H,6-10,18H2,1-5H3,(H,20,23)
InChIKeyVAFDXILDJUUZFN-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 67602762) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID67602762
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Nametert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1nc(C)n(C(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)c1CN
InChIInChI=1S/C17H29N5O3/c1-11-14(9-18)22(12(2)19-11)15(23)20-13-7-6-8-21(10-13)16(24)25-17(3,4)5/h13H,6-10,18H2,1-5H3,(H,20,23)
InChIKeyVAFDXILDJUUZFN-UHFFFAOYSA-N
XLogP1.92
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate (CID 67602762) is tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate is Cc1nc(C)n(C(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)c1CN.
What is the InChIKey of tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is VAFDXILDJUUZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-11-14(9-18)22(12(2)19-11)15(23)20-13-7-6-8-21(10-13)16(24)25-17(3,4)5/h13H,6-10,18H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(aminomethyl)-2,4-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67602762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).