tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C22H43N5O4 — CID 111658132

IUPACtert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H43N5O4/c1-6-23-19(25-16-22(5,29)17-26-10-12-30-13-11-26)24-14-18-8-7-9-27(15-18)20(28)31-21(2,3)4/h18,29H,6-17H2,1-5H3,(H2,23,24,25)
InChIKeyJDGDMAFIARELFT-UHFFFAOYSA-N
MW441.62 g/mol
LogP1.27
Rot. Bonds7

About tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111658132) has the molecular formula C22H43N5O4 and a molecular weight of 441.62 g/mol. Its IUPAC name is tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111658132
Molecular FormulaC22H43N5O4
Molecular Weight441.62 g/mol
Exact Mass441.33
IUPAC Nametert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H43N5O4/c1-6-23-19(25-16-22(5,29)17-26-10-12-30-13-11-26)24-14-18-8-7-9-27(15-18)20(28)31-21(2,3)4/h18,29H,6-17H2,1-5H3,(H2,23,24,25)
InChIKeyJDGDMAFIARELFT-UHFFFAOYSA-N
XLogP1.27
TPSA98.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111607288
tert-butyl 3-[[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111663979
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(3-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111658323
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111657412
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111657275
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111657582
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507
tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111314831
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111658122
tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111931949
tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 110968078
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111658132) is tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is JDGDMAFIARELFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O4/c1-6-23-19(25-16-22(5,29)17-26-10-12-30-13-11-26)24-14-18-8-7-9-27(15-18)20(28)31-21(2,3)4/h18,29H,6-17H2,1-5H3,(H2,23,24,25).
What are the key properties of tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 441.62 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111658132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).