2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C18H36IN5O2 — CID 111930476

IUPAC2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCCCC1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-15(2)16(22-9-11-25-12-10-22)13-20-18(19-3)21-14-17(24)23-7-5-4-6-8-23;/h15-16H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyDJWLPVZVQRNCJG-UHFFFAOYSA-N
MW481.42 g/mol
LogP1.14
Rot. Bonds6

About 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111930476) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111930476
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCCCC1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-15(2)16(22-9-11-25-12-10-22)13-20-18(19-3)21-14-17(24)23-7-5-4-6-8-23;/h15-16H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyDJWLPVZVQRNCJG-UHFFFAOYSA-N
XLogP1.14
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
N-cyclohexyl-2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111930342
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111930245
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111932030
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111930526
1-tert-butyl-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110967142
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111931949
tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886554
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931914

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111930476) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCC(=O)N1CCCCC1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is DJWLPVZVQRNCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-15(2)16(22-9-11-25-12-10-22)13-20-18(19-3)21-14-17(24)23-7-5-4-6-8-23;/h15-16H,4-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111930476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).