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

C18H29ClN4O — CID 111835525

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC(C)CN1CCOCC1
InChIInChI=1S/C18H29ClN4O/c1-3-20-18(22-13-16-5-4-6-17(19)11-16)21-12-15(2)14-23-7-9-24-10-8-23/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H2,20,21,22)
InChIKeyZGATYUFVLBZAGA-UHFFFAOYSA-N
MW352.91 g/mol
LogP2.36
Rot. Bonds7

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111835525) has the molecular formula C18H29ClN4O and a molecular weight of 352.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
PubChem CID111835525
Molecular FormulaC18H29ClN4O
Molecular Weight352.91 g/mol
Exact Mass352.20
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC(C)CN1CCOCC1
InChIInChI=1S/C18H29ClN4O/c1-3-20-18(22-13-16-5-4-6-17(19)11-16)21-12-15(2)14-23-7-9-24-10-8-23/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H2,20,21,22)
InChIKeyZGATYUFVLBZAGA-UHFFFAOYSA-N
XLogP2.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111175853
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111250808
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
1-ethyl-3-(2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111180353
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111176268
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187317
1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
CID 110944638

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111835525) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCC(C)CN1CCOCC1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine?
The InChIKey is ZGATYUFVLBZAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O/c1-3-20-18(22-13-16-5-4-6-17(19)11-16)21-12-15(2)14-23-7-9-24-10-8-23/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 352.91 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111835525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).