tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

C17H35N5O2 — CID 111884169

IUPACtert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCC1CCN(C)CC1
InChIInChI=1S/C17H35N5O2/c1-17(2,3)24-16(23)21-11-10-20-15(18-4)19-9-6-14-7-12-22(5)13-8-14/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20)
InChIKeyCRUWBDRLGLCPPG-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.41
Rot. Bonds6

About tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884169) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111884169
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCC1CCN(C)CC1
InChIInChI=1S/C17H35N5O2/c1-17(2,3)24-16(23)21-11-10-20-15(18-4)19-9-6-14-7-12-22(5)13-8-14/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20)
InChIKeyCRUWBDRLGLCPPG-UHFFFAOYSA-N
XLogP1.41
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886361
tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 110917693
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884988
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883858
2-methyl-1-(2-methylcyclopropyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111961641
tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 170130136
tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885821
tert-butyl N-[3-[[N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885840
2-methyl-1-(2-methylcyclopropyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111961640
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (CID 111884169) is tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCC1CCN(C)CC1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is CRUWBDRLGLCPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-17(2,3)24-16(23)21-11-10-20-15(18-4)19-9-6-14-7-12-22(5)13-8-14/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 341.50 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).