tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate

C22H41N5O4 — CID 109392428

IUPACtert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)N1CCC(C(=O)N2CCOCC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H41N5O4/c1-6-10-27(21(29)31-22(2,3)4)13-9-24-20(23-5)26-11-7-18(8-12-26)19(28)25-14-16-30-17-15-25/h18H,6-17H2,1-5H3,(H,23,24)
InChIKeyBFARSRLGVJPPGB-UHFFFAOYSA-N
MW439.60 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109392428) has the molecular formula C22H41N5O4 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109392428
Molecular FormulaC22H41N5O4
Molecular Weight439.60 g/mol
Exact Mass439.32
IUPAC Nametert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)N1CCC(C(=O)N2CCOCC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H41N5O4/c1-6-10-27(21(29)31-22(2,3)4)13-9-24-20(23-5)26-11-7-18(8-12-26)19(28)25-14-16-30-17-15-25/h18H,6-17H2,1-5H3,(H,23,24)
InChIKeyBFARSRLGVJPPGB-UHFFFAOYSA-N
XLogP1.78
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 112019728
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 112019729
N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 112019732
N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 112019733
Tert-butyl 4-{[2-(morpholin-4-yl)ethyl]carbamoyl}piperidine-1-carboxylate
CID 25246903
Lithium 1-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]ethoxycarbonyl]piperidine-4-carboxylate
CID 59099494
Butyl 2-morpholin-4-yl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 46984062
4-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 53501643
1-N,1-N-diethyl-4-N-(2-morpholin-4-ylethyl)piperidine-1,4-dicarboxamide
CID 53501648
N-[2-(diethylamino)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide
CID 53501984
N-[2-(diethylamino)ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboxamide
CID 72145192
4-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 94070515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate (CID 109392428) is tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N\C)N1CCC(C(=O)N2CCOCC2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is BFARSRLGVJPPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O4/c1-6-10-27(21(29)31-22(2,3)4)13-9-24-20(23-5)26-11-7-18(8-12-26)19(28)25-14-16-30-17-15-25/h18H,6-17H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 439.60 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109392428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).