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

C22H36IN5O — CID 111936866

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCC(C(CC)CC)N1CCOCC1.I
InChIInChI=1S/C22H35N5O.HI/c1-4-20(5-2)21(27-11-13-28-14-12-27)17-26-22(24-6-3)25-16-19-9-7-18(15-23)8-10-19;/h7-10,20-21H,4-6,11-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyFSJNTEHCUKSZPR-UHFFFAOYSA-N
MW513.47 g/mol
LogP3.37
Rot. Bonds9

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

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111936866) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111936866
Molecular FormulaC22H36IN5O
Molecular Weight513.47 g/mol
Exact Mass513.20
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCC(C(CC)CC)N1CCOCC1.I
InChIInChI=1S/C22H35N5O.HI/c1-4-20(5-2)21(27-11-13-28-14-12-27)17-26-22(24-6-3)25-16-19-9-7-18(15-23)8-10-19;/h7-10,20-21H,4-6,11-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyFSJNTEHCUKSZPR-UHFFFAOYSA-N
XLogP3.37
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.37
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-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111936678
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283670
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930955
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111936352
N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931889
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]urea
CID 38309492
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111936692
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672331

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111936866) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NCC(C(CC)CC)N1CCOCC1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is FSJNTEHCUKSZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-4-20(5-2)21(27-11-13-28-14-12-27)17-26-22(24-6-3)25-16-19-9-7-18(15-23)8-10-19;/h7-10,20-21H,4-6,11-14,16-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111936866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).