tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate

C21H42N4O3 — CID 111960643

IUPACtert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate
SMILESCCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)N1CCC(OCC)CC1
InChIInChI=1S/C21H42N4O3/c1-8-22-19(24-15-11-18(12-16-24)27-9-2)23-13-10-14-25(17(3)4)20(26)28-21(5,6)7/h17-18H,8-16H2,1-7H3,(H,22,23)
InChIKeyLEYQBBFYLDEUOR-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.49
Rot. Bonds8

About tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate (PubChem CID 111960643) has the molecular formula C21H42N4O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate
PubChem CID111960643
Molecular FormulaC21H42N4O3
Molecular Weight398.59 g/mol
Exact Mass398.33
IUPAC Nametert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate
SMILESCCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)N1CCC(OCC)CC1
InChIInChI=1S/C21H42N4O3/c1-8-22-19(24-15-11-18(12-16-24)27-9-2)23-13-10-14-25(17(3)4)20(26)28-21(5,6)7/h17-18H,8-16H2,1-7H3,(H,22,23)
InChIKeyLEYQBBFYLDEUOR-UHFFFAOYSA-N
XLogP3.49
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
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

N'-[3-(dipropylamino)propyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960246
4-ethoxy-N-ethyl-N'-[3-(2-methylpropoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111959036
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate
CID 111959263
4-ethoxy-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide
CID 111959537
3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111958784
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111959262
N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958492
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
CID 111212217
tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate
CID 111826130
4-ethoxy-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 111958977
N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
CID 111958483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate (CID 111960643) is tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate is CCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)N1CCC(OCC)CC1.
What is the InChIKey of tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate?
The InChIKey is LEYQBBFYLDEUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O3/c1-8-22-19(24-15-11-18(12-16-24)27-9-2)23-13-10-14-25(17(3)4)20(26)28-21(5,6)7/h17-18H,8-16H2,1-7H3,(H,22,23).
What are the key properties of tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate has a molecular weight of 398.59 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 111960643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).