tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate

C25H40N4O3 — CID 109426652

IUPACtert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCC1CCCN(C(=O)OC(C)(C)C)C1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C25H40N4O3/c1-25(2,3)32-24(30)29-16-8-9-20(19-29)12-15-27-23(26-4)28-17-13-22(14-18-28)31-21-10-6-5-7-11-21/h5-7,10-11,20,22H,8-9,12-19H2,1-4H3,(H,26,27)
InChIKeyWQFJSPIAGZMXQV-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 109426652) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID109426652
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Nametert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCC1CCCN(C(=O)OC(C)(C)C)C1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C25H40N4O3/c1-25(2,3)32-24(30)29-16-8-9-20(19-29)12-15-27-23(26-4)28-17-13-22(14-18-28)31-21-10-6-5-7-11-21/h5-7,10-11,20,22H,8-9,12-19H2,1-4H3,(H,26,27)
InChIKeyWQFJSPIAGZMXQV-UHFFFAOYSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
N-cyclohexyl-3-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]propanamide
CID 109425898
tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799539
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
tert-butyl (3R)-3-[2-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 98214480
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426437
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426678
tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799699
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate (CID 109426652) is tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate is C/N=C(\NCCC1CCCN(C(=O)OC(C)(C)C)C1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is WQFJSPIAGZMXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-25(2,3)32-24(30)29-16-8-9-20(19-29)12-15-27-23(26-4)28-17-13-22(14-18-28)31-21-10-6-5-7-11-21/h5-7,10-11,20,22H,8-9,12-19H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 109426652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).