tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C16H29F3N4O2 — CID 109472369

IUPACtert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29F3N4O2/c1-15(2,3)25-14(24)23-9-5-12(6-10-23)11-22-13(20-4)21-8-7-16(17,18)19/h12H,5-11H2,1-4H3,(H2,20,21,22)
InChIKeyBDWMLRBSJFVCJQ-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 109472369) has the molecular formula C16H29F3N4O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID109472369
Molecular FormulaC16H29F3N4O2
Molecular Weight366.43 g/mol
Exact Mass366.22
IUPAC Nametert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29F3N4O2/c1-15(2,3)25-14(24)23-9-5-12(6-10-23)11-22-13(20-4)21-8-7-16(17,18)19/h12H,5-11H2,1-4H3,(H2,20,21,22)
InChIKeyBDWMLRBSJFVCJQ-UHFFFAOYSA-N
XLogP2.75
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.75
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'}

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Related Compounds

Tert-butyl 4-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 75532958
tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate
CID 67673083
tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109376706
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109376707
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109377325
tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 109378144
tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 109378145
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109378289
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109379459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 109472369) is tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(\NCCC(F)(F)F)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is BDWMLRBSJFVCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2/c1-15(2,3)25-14(24)23-9-5-12(6-10-23)11-22-13(20-4)21-8-7-16(17,18)19/h12H,5-11H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 109472369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).