tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide

C23H48IN5O3 — CID 111715545

IUPACtert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C23H47N5O3.HI/c1-7-24-21(26-18-20(9-16-29)17-19(2)3)25-10-8-11-27-12-14-28(15-13-27)22(30)31-23(4,5)6;/h19-20,29H,7-18H2,1-6H3,(H2,24,25,26);1H
InChIKeyBHJZLIWASGLKSS-UHFFFAOYSA-N
MW569.57 g/mol
LogP3.15
Rot. Bonds11

About tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111715545) has the molecular formula C23H48IN5O3 and a molecular weight of 569.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111715545
Molecular FormulaC23H48IN5O3
Molecular Weight569.57 g/mol
Exact Mass569.28
IUPAC Nametert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C23H47N5O3.HI/c1-7-24-21(26-18-20(9-16-29)17-19(2)3)25-10-8-11-27-12-14-28(15-13-27)22(30)31-23(4,5)6;/h19-20,29H,7-18H2,1-6H3,(H2,24,25,26);1H
InChIKeyBHJZLIWASGLKSS-UHFFFAOYSA-N
XLogP3.15
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 53.15
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 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111714873
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111345250
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715718
tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111712831
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715131
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111587080
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 111715545) is tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is BHJZLIWASGLKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N5O3.HI/c1-7-24-21(26-18-20(9-16-29)17-19(2)3)25-10-8-11-27-12-14-28(15-13-27)22(30)31-23(4,5)6;/h19-20,29H,7-18H2,1-6H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 569.57 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111715545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).