tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C20H42IN5O3 — CID 111886656

IUPACtert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H41N5O3.HI/c1-7-21-18(22-9-8-10-23-19(26)28-20(4,5)6)24-15-17(16(2)3)25-11-13-27-14-12-25;/h16-17H,7-15H2,1-6H3,(H,23,26)(H2,21,22,24);1H
InChIKeyNUESETUHDFUJBY-UHFFFAOYSA-N
MW527.49 g/mol
LogP2.43
Rot. Bonds9

About tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886656) has the molecular formula C20H42IN5O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886656
Molecular FormulaC20H42IN5O3
Molecular Weight527.49 g/mol
Exact Mass527.23
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H41N5O3.HI/c1-7-21-18(22-9-8-10-23-19(26)28-20(4,5)6)24-15-17(16(2)3)25-11-13-27-14-12-25;/h16-17H,7-15H2,1-6H3,(H,23,26)(H2,21,22,24);1H
InChIKeyNUESETUHDFUJBY-UHFFFAOYSA-N
XLogP2.43
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886554
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931584
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-(4-ethoxybutyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931884
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111930484
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110942554
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110942553
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402444
1-(2-cyclopropylethyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111604738
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
N-cyclopropyl-4-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111930647
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886656) is tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is NUESETUHDFUJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O3.HI/c1-7-21-18(22-9-8-10-23-19(26)28-20(4,5)6)24-15-17(16(2)3)25-11-13-27-14-12-25;/h16-17H,7-15H2,1-6H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 527.49 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).