tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate

C18H34N4O2 — CID 111145282

IUPACtert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCCC(C)C1
InChIInChI=1S/C18H34N4O2/c1-14-7-6-11-21(13-14)16(19-5)20-10-12-22(15-8-9-15)17(23)24-18(2,3)4/h14-15H,6-13H2,1-5H3,(H,19,20)
InChIKeyLXPUQQGFEYWKIR-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate

tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate (PubChem CID 111145282) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
PubChem CID111145282
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCCC(C)C1
InChIInChI=1S/C18H34N4O2/c1-14-7-6-11-21(13-14)16(19-5)20-10-12-22(15-8-9-15)17(23)24-18(2,3)4/h14-15H,6-13H2,1-5H3,(H,19,20)
InChIKeyLXPUQQGFEYWKIR-UHFFFAOYSA-N
XLogP2.69
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
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 N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111738344
tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111146045
ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156890
methyl 3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate
CID 111145348
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144043
N-[2-[cyclohexyl(methyl)amino]ethyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111143840
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111526706
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111002179
tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111211620
tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111168065
N-[2-(methanesulfonamido)ethyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111145038
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111627021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate (CID 111145282) is tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate is C/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCCC(C)C1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The InChIKey is LXPUQQGFEYWKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-14-7-6-11-21(13-14)16(19-5)20-10-12-22(15-8-9-15)17(23)24-18(2,3)4/h14-15H,6-13H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate has a molecular weight of 338.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111145282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).