1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

C22H46IN5O — CID 111936614

IUPAC1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/C)NCC(C(CC)CC)N2CCOCC2)CC1.I
InChIInChI=1S/C22H45N5O.HI/c1-5-10-26-11-8-19(9-12-26)17-24-22(23-4)25-18-21(20(6-2)7-3)27-13-15-28-16-14-27;/h19-21H,5-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyOBSNZWRMDPEECT-UHFFFAOYSA-N
MW523.55 g/mol
LogP3.03
Rot. Bonds10

About 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111936614) has the molecular formula C22H46IN5O and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111936614
Molecular FormulaC22H46IN5O
Molecular Weight523.55 g/mol
Exact Mass523.27
IUPAC Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/C)NCC(C(CC)CC)N2CCOCC2)CC1.I
InChIInChI=1S/C22H45N5O.HI/c1-5-10-26-11-8-19(9-12-26)17-24-22(23-4)25-18-21(20(6-2)7-3)27-13-15-28-16-14-27;/h19-21H,5-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyOBSNZWRMDPEECT-UHFFFAOYSA-N
XLogP3.03
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 53.03
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

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111936322
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111315389
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019780
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111019781
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936253
2-methyl-1-propan-2-yl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111127385
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111936630
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330239
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111936614) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/C)NCC(C(CC)CC)N2CCOCC2)CC1.I.
What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is OBSNZWRMDPEECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O.HI/c1-5-10-26-11-8-19(9-12-26)17-24-22(23-4)25-18-21(20(6-2)7-3)27-13-15-28-16-14-27;/h19-21H,5-18H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111936614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).