tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate

C22H44N6O3 — CID 109395249

IUPACtert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\NCC)NC1CCN(CC(=O)N(C)C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H44N6O3/c1-8-13-28(21(30)31-22(3,4)5)16-12-24-20(23-9-2)25-18-10-14-27(15-11-18)17-19(29)26(6)7/h18H,8-17H2,1-7H3,(H2,23,24,25)
InChIKeyWXHHESIDDZLBJC-UHFFFAOYSA-N
MW440.63 g/mol
LogP1.74
Rot. Bonds9

About tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate (PubChem CID 109395249) has the molecular formula C22H44N6O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
PubChem CID109395249
Molecular FormulaC22H44N6O3
Molecular Weight440.63 g/mol
Exact Mass440.35
IUPAC Nametert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\NCC)NC1CCN(CC(=O)N(C)C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H44N6O3/c1-8-13-28(21(30)31-22(3,4)5)16-12-24-20(23-9-2)25-18-10-14-27(15-11-18)17-19(29)26(6)7/h18H,8-17H2,1-7H3,(H2,23,24,25)
InChIKeyWXHHESIDDZLBJC-UHFFFAOYSA-N
XLogP1.74
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394286
tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-propylcarbamate
CID 109391676
tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395755
tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391477
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 110991852
tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109392805
tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate
CID 109395199
tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111916219
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 N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395214
tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate
CID 111190918
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate (CID 109395249) is tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate is CCCN(CC/N=C(\NCC)NC1CCN(CC(=O)N(C)C)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The InChIKey is WXHHESIDDZLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O3/c1-8-13-28(21(30)31-22(3,4)5)16-12-24-20(23-9-2)25-18-10-14-27(15-11-18)17-19(29)26(6)7/h18H,8-17H2,1-7H3,(H2,23,24,25).
What are the key properties of tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate has a molecular weight of 440.63 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109395249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).