methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide

C21H41IN4O3 — CID 111003912

IUPACmethyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCCCC(=O)OC.I
InChIInChI=1S/C21H40N4O3.HI/c1-3-22-20(23-13-9-4-6-10-19(26)27-2)24-18-21(11-7-5-8-12-21)25-14-16-28-17-15-25;/h3-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyRYDFLLPULBIGQN-UHFFFAOYSA-N
MW524.49 g/mol
LogP2.93
Rot. Bonds10

About methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111003912) has the molecular formula C21H41IN4O3 and a molecular weight of 524.49 g/mol. Its IUPAC name is methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111003912
Molecular FormulaC21H41IN4O3
Molecular Weight524.49 g/mol
Exact Mass524.22
IUPAC Namemethyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCCCC(=O)OC.I
InChIInChI=1S/C21H40N4O3.HI/c1-3-22-20(23-13-9-4-6-10-19(26)27-2)24-18-21(11-7-5-8-12-21)25-14-16-28-17-15-25;/h3-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyRYDFLLPULBIGQN-UHFFFAOYSA-N
XLogP2.93
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.93
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 methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

1-(4-ethoxybutyl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003305
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111628914
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003241
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003701
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003667
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111003229
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111509929
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003969
methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate
CID 109469119

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide (CID 111003912) is methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCCCC(=O)OC.I.
What is the InChIKey of methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is RYDFLLPULBIGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3.HI/c1-3-22-20(23-13-9-4-6-10-19(26)27-2)24-18-21(11-7-5-8-12-21)25-14-16-28-17-15-25;/h3-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 524.49 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111003912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).