tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C23H39IN4O4 — CID 109460815

IUPACtert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC1CCN(C(=O)OC(C)(C)C)CC1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H38N4O4.HI/c1-23(2,3)31-22(28)27-12-10-18(11-13-27)17-25-21(24-4)26-19-8-6-9-20(16-19)30-15-7-14-29-5;/h6,8-9,16,18H,7,10-15,17H2,1-5H3,(H2,24,25,26);1H
InChIKeyMLESKGQOMHOSAE-UHFFFAOYSA-N
MW562.49 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 109460815) has the molecular formula C23H39IN4O4 and a molecular weight of 562.49 g/mol. Its IUPAC name is tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID109460815
Molecular FormulaC23H39IN4O4
Molecular Weight562.49 g/mol
Exact Mass562.20
IUPAC Nametert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC1CCN(C(=O)OC(C)(C)C)CC1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H38N4O4.HI/c1-23(2,3)31-22(28)27-12-10-18(11-13-27)17-25-21(24-4)26-19-8-6-9-20(16-19)30-15-7-14-29-5;/h6,8-9,16,18H,7,10-15,17H2,1-5H3,(H2,24,25,26);1H
InChIKeyMLESKGQOMHOSAE-UHFFFAOYSA-N
XLogP4.35
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 54.35
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'}

Analyze tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109459912
tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
CID 109460295
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109459961
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462047
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109460341
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 109460342
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109460343
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109459954
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 109460815) is tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCC1CCN(C(=O)OC(C)(C)C)CC1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is MLESKGQOMHOSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4.HI/c1-23(2,3)31-22(28)27-12-10-18(11-13-27)17-25-21(24-4)26-19-8-6-9-20(16-19)30-15-7-14-29-5;/h6,8-9,16,18H,7,10-15,17H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 562.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109460815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).