tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate

C17H34N4O2 — CID 111212217

IUPACtert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCC(C)CC1
InChIInChI=1S/C17H34N4O2/c1-6-18-15(21-12-8-14(2)9-13-21)19-10-7-11-20-16(22)23-17(3,4)5/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22)
InChIKeySCEGGOICPOUMLL-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.60
Rot. Bonds5

About tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate (PubChem CID 111212217) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
PubChem CID111212217
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCC(C)CC1
InChIInChI=1S/C17H34N4O2/c1-6-18-15(21-12-8-14(2)9-13-21)19-10-7-11-20-16(22)23-17(3,4)5/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22)
InChIKeySCEGGOICPOUMLL-UHFFFAOYSA-N
XLogP2.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409
tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 111302944
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842
tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111212044
N-ethyl-N'-(3-methoxypropyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111212086
N-ethyl-4-methyl-N'-propylpiperidine-1-carboximidamide
CID 111211579
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
N-ethyl-4-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111210828
2-cyclopentyl-N-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]acetamide
CID 111211589
tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728997

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate (CID 111212217) is tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate is CCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCC(C)CC1.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate?
The InChIKey is SCEGGOICPOUMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-6-18-15(21-12-8-14(2)9-13-21)19-10-7-11-20-16(22)23-17(3,4)5/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22).
What are the key properties of tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate has a molecular weight of 326.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111212217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).