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

C17H26IN5O — CID 111188302

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCN1CCOCC1.I
InChIInChI=1S/C17H25N5O.HI/c1-2-19-17(20-6-7-22-8-10-23-11-9-22)21-14-16-5-3-4-15(12-16)13-18;/h3-5,12H,2,6-11,14H2,1H3,(H2,19,20,21);1H
InChIKeyMXDSSNJRDNXIIX-UHFFFAOYSA-N
MW443.33 g/mol
LogP1.56
Rot. Bonds6

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

2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111188302) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111188302
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCN1CCOCC1.I
InChIInChI=1S/C17H25N5O.HI/c1-2-19-17(20-6-7-22-8-10-23-11-9-22)21-14-16-5-3-4-15(12-16)13-18;/h3-5,12H,2,6-11,14H2,1H3,(H2,19,20,21);1H
InChIKeyMXDSSNJRDNXIIX-UHFFFAOYSA-N
XLogP1.56
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 51.56
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-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930955
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111187917
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415496
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111187346
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187317

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111188302) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)NCCN1CCOCC1.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is MXDSSNJRDNXIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-2-19-17(20-6-7-22-8-10-23-11-9-22)21-14-16-5-3-4-15(12-16)13-18;/h3-5,12H,2,6-11,14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111188302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).