tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C16H30N4O2 — CID 111085931

IUPACtert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC=C(C)C/N=C(\N)NCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-12(2)10-18-14(17)19-11-13-8-6-7-9-20(13)15(21)22-16(3,4)5/h13H,1,6-11H2,2-5H3,(H3,17,18,19)
InChIKeyXCKVUFNBDQPPMS-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111085931) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111085931
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC=C(C)C/N=C(\N)NCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-12(2)10-18-14(17)19-11-13-8-6-7-9-20(13)15(21)22-16(3,4)5/h13H,1,6-11H2,2-5H3,(H3,17,18,19)
InChIKeyXCKVUFNBDQPPMS-UHFFFAOYSA-N
XLogP2.26
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111085901
tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083006
tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111085925
tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate
CID 97006807
tert-butyl 2-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111605363
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 110980603
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111930006
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110980602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111085931) is tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is C=C(C)C/N=C(\N)NCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is XCKVUFNBDQPPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-12(2)10-18-14(17)19-11-13-8-6-7-9-20(13)15(21)22-16(3,4)5/h13H,1,6-11H2,2-5H3,(H3,17,18,19).
What are the key properties of tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111085931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).