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

C19H39N5O2 — CID 111318584

IUPACtert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N\C)NC1CCN(C(C)C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H39N5O2/c1-8-23(18(25)26-19(4,5)6)14-11-21-17(20-7)22-16-9-12-24(13-10-16)15(2)3/h15-16H,8-14H2,1-7H3,(H2,20,21,22)
InChIKeyWLGPDQOMXNCPAB-UHFFFAOYSA-N
MW369.55 g/mol
LogP2.28
Rot. Bonds6

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

tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111318584) has the molecular formula C19H39N5O2 and a molecular weight of 369.55 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111318584
Molecular FormulaC19H39N5O2
Molecular Weight369.55 g/mol
Exact Mass369.31
IUPAC Nametert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N\C)NC1CCN(C(C)C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H39N5O2/c1-8-23(18(25)26-19(4,5)6)14-11-21-17(20-7)22-16-9-12-24(13-10-16)15(2)3/h15-16H,8-14H2,1-7H3,(H2,20,21,22)
InChIKeyWLGPDQOMXNCPAB-UHFFFAOYSA-N
XLogP2.28
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
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 N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395743
tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 109440141
tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394290
tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316865
tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111019380
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111211620
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110992169
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111316687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate (CID 111318584) is tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate is CCN(CCN/C(=N\C)NC1CCN(C(C)C)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is WLGPDQOMXNCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2/c1-8-23(18(25)26-19(4,5)6)14-11-21-17(20-7)22-16-9-12-24(13-10-16)15(2)3/h15-16H,8-14H2,1-7H3,(H2,20,21,22).
What are the key properties of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 369.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111318584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).