tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate

C21H41N5O4 — CID 111657582

IUPACtert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C21H41N5O4/c1-6-22-18(24-15-21(5,28)16-25-11-13-29-14-12-25)23-9-10-26(17-7-8-17)19(27)30-20(2,3)4/h17,28H,6-16H2,1-5H3,(H2,22,23,24)
InChIKeyGOUSHZZUEDRSFB-UHFFFAOYSA-N
MW427.59 g/mol
LogP1.02
Rot. Bonds9

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

tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111657582) has the molecular formula C21H41N5O4 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111657582
Molecular FormulaC21H41N5O4
Molecular Weight427.59 g/mol
Exact Mass427.32
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C21H41N5O4/c1-6-22-18(24-15-21(5,28)16-25-11-13-29-14-12-25)23-9-10-26(17-7-8-17)19(27)30-20(2,3)4/h17,28H,6-16H2,1-5H3,(H2,22,23,24)
InChIKeyGOUSHZZUEDRSFB-UHFFFAOYSA-N
XLogP1.02
TPSA98.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 51.02
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

1-(3-ethoxypropyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658274
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658184
tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111658132
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111655982
1-ethyl-3-hexyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658944
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111643027
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658320
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111657412
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111375762
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111657275
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657862
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111658122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate (CID 111657582) is tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is GOUSHZZUEDRSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O4/c1-6-22-18(24-15-21(5,28)16-25-11-13-29-14-12-25)23-9-10-26(17-7-8-17)19(27)30-20(2,3)4/h17,28H,6-16H2,1-5H3,(H2,22,23,24).
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 427.59 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111657582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).