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

C20H42IN5O — CID 111936106

IUPAC1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C20H41N5O.HI/c1-18(2)16-19(25-12-14-26-15-13-25)17-23-20(21-3)22-8-11-24-9-6-4-5-7-10-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyPTQROBXKIMYKPY-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.39
Rot. Bonds8

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

1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111936106) has the molecular formula C20H42IN5O and a molecular weight of 495.49 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111936106
Molecular FormulaC20H42IN5O
Molecular Weight495.49 g/mol
Exact Mass495.24
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C20H41N5O.HI/c1-18(2)16-19(25-12-14-26-15-13-25)17-23-20(21-3)22-8-11-24-9-6-4-5-7-10-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyPTQROBXKIMYKPY-UHFFFAOYSA-N
XLogP2.39
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.39
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-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111042286
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111042287
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine
CID 111345121
2-methyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928490
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111935610
2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111936040
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246771
1-cyclohexyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110959205
2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111936166
1-(5-methoxypentyl)-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935379
methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111936206
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111416049

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111936106) is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is C/N=C(/NCCN1CCCCCC1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is PTQROBXKIMYKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O.HI/c1-18(2)16-19(25-12-14-26-15-13-25)17-23-20(21-3)22-8-11-24-9-6-4-5-7-10-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 495.49 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111936106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).