2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine

C18H27N5O — CID 110971593

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCCN1CCOCC1
InChIInChI=1S/C18H27N5O/c1-2-20-18(21-8-3-9-23-10-12-24-13-11-23)22-15-17-6-4-16(14-19)5-7-17/h4-7H,2-3,8-13,15H2,1H3,(H2,20,21,22)
InChIKeyKREYQYYVOZQGNO-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.34
Rot. Bonds7

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110971593) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110971593
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCCN1CCOCC1
InChIInChI=1S/C18H27N5O/c1-2-20-18(21-8-3-9-23-10-12-24-13-11-23)22-15-17-6-4-16(14-19)5-7-17/h4-7H,2-3,8-13,15H2,1H3,(H2,20,21,22)
InChIKeyKREYQYYVOZQGNO-UHFFFAOYSA-N
XLogP1.34
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972984
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188302
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971985
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
CID 110971449
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971647
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971543

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine (CID 110971593) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NCCCN1CCOCC1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is KREYQYYVOZQGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-2-20-18(21-8-3-9-23-10-12-24-13-11-23)22-15-17-6-4-16(14-19)5-7-17/h4-7H,2-3,8-13,15H2,1H3,(H2,20,21,22).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 329.45 g/mol, XLogP of 1.34, 7 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-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110971593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).