tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide

C21H43IN4O3 — CID 111826261

IUPACtert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H42N4O3.HI/c1-5-22-20(24-13-10-14-25-15-17-27-18-16-25)23-12-9-7-6-8-11-19(26)28-21(2,3)4;/h5-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyOYCPPGXEEURWPC-UHFFFAOYSA-N
MW526.50 g/mol
LogP3.17
Rot. Bonds12

About tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide

tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111826261) has the molecular formula C21H43IN4O3 and a molecular weight of 526.50 g/mol. Its IUPAC name is tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111826261
Molecular FormulaC21H43IN4O3
Molecular Weight526.50 g/mol
Exact Mass526.24
IUPAC Nametert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H42N4O3.HI/c1-5-22-20(24-13-10-14-25-15-17-27-18-16-25)23-12-9-7-6-8-11-19(26)28-21(2,3)4;/h5-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyOYCPPGXEEURWPC-UHFFFAOYSA-N
XLogP3.17
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate
CID 110971881
tert-butyl 2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetate
CID 111781936
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110939993
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111825927
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine
CID 110939994
tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110972060
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111314856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide (CID 111826261) is tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NCCCCCCC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is OYCPPGXEEURWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O3.HI/c1-5-22-20(24-13-10-14-25-15-17-27-18-16-25)23-12-9-7-6-8-11-19(26)28-21(2,3)4;/h5-18H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 526.50 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111826261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).