1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H26ClN7O — CID 111706897

IUPAC1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C18H26ClN7O/c1-20-18(22-12-17-23-13-24-25(17)2)21-11-16(26-6-8-27-9-7-26)14-4-3-5-15(19)10-14/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyBQBWYOFWYKIMHF-UHFFFAOYSA-N
MW391.91 g/mol
LogP1.21
Rot. Bonds6

About 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706897) has the molecular formula C18H26ClN7O and a molecular weight of 391.91 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706897
Molecular FormulaC18H26ClN7O
Molecular Weight391.91 g/mol
Exact Mass391.19
IUPAC Name1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C18H26ClN7O/c1-20-18(22-12-17-23-13-24-25(17)2)21-11-16(26-6-8-27-9-7-26)14-4-3-5-15(19)10-14/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyBQBWYOFWYKIMHF-UHFFFAOYSA-N
XLogP1.21
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705129
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706064
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708146
1-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylguanidine
CID 99845927
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978911
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410103
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675452
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415281
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410102
1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110945519
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607358
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706897) is 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1ncnn1C)NCC(c1cccc(Cl)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is BQBWYOFWYKIMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O/c1-20-18(22-12-17-23-13-24-25(17)2)21-11-16(26-6-8-27-9-7-26)14-4-3-5-15(19)10-14/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 391.91 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).