methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H36IN5O4 — CID 111254834

IUPACmethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1.I
InChIInChI=1S/C19H35N5O4.HI/c1-22(2)17(25)15-21-19(20-7-4-8-23-11-13-28-14-12-23)24-9-5-16(6-10-24)18(26)27-3;/h16H,4-15H2,1-3H3,(H,20,21);1H
InChIKeyYRZXMDIBAJFIJB-UHFFFAOYSA-N
MW525.43 g/mol
LogP0.25
Rot. Bonds7

About methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254834) has the molecular formula C19H36IN5O4 and a molecular weight of 525.43 g/mol. Its IUPAC name is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254834
Molecular FormulaC19H36IN5O4
Molecular Weight525.43 g/mol
Exact Mass525.18
IUPAC Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1.I
InChIInChI=1S/C19H35N5O4.HI/c1-22(2)17(25)15-21-19(20-7-4-8-23-11-13-28-14-12-23)24-9-5-16(6-10-24)18(26)27-3;/h16H,4-15H2,1-3H3,(H,20,21);1H
InChIKeyYRZXMDIBAJFIJB-UHFFFAOYSA-N
XLogP0.25
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 112019732
Butyl 2-morpholin-4-yl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 46984062
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391533
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391541
tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109392427
tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate
CID 109392428
2-[1-[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109516424
2-[1-[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109517854
2-[1-[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 109517855
2-[1-[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109517948
N-methyl-2-[1-[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]piperidin-4-yl]acetamide;hydroiodide
CID 109519260
N-methyl-2-[1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidin-4-yl]acetamide;hydroiodide
CID 109519310

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254834) is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is COC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1.I.
What is the InChIKey of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is YRZXMDIBAJFIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O4.HI/c1-22(2)17(25)15-21-19(20-7-4-8-23-11-13-28-14-12-23)24-9-5-16(6-10-24)18(26)27-3;/h16H,4-15H2,1-3H3,(H,20,21);1H.
What are the key properties of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).