1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C20H27ClN4OS — CID 111898307

IUPAC1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCC(c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C20H27ClN4OS/c1-15-7-8-16(27-15)13-23-20(22-2)24-14-19(25-9-11-26-12-10-25)17-5-3-4-6-18(17)21/h3-8,19H,9-14H2,1-2H3,(H2,22,23,24)
InChIKeyUPZDGXDSLGIROZ-UHFFFAOYSA-N
MW406.98 g/mol
LogP3.45
Rot. Bonds6

About 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111898307) has the molecular formula C20H27ClN4OS and a molecular weight of 406.98 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111898307
Molecular FormulaC20H27ClN4OS
Molecular Weight406.98 g/mol
Exact Mass406.16
IUPAC Name1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCC(c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C20H27ClN4OS/c1-15-7-8-16(27-15)13-23-20(22-2)24-14-19(25-9-11-26-12-10-25)17-5-3-4-6-18(17)21/h3-8,19H,9-14H2,1-2H3,(H2,22,23,24)
InChIKeyUPZDGXDSLGIROZ-UHFFFAOYSA-N
XLogP3.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.45
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'}

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Related Compounds

1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232454
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054780
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350367
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472255
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416341
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961881
1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111965898
tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884493
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405818
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283795
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966221

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111898307) is 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(C)s1)NCC(c1ccccc1Cl)N1CCOCC1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is UPZDGXDSLGIROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4OS/c1-15-7-8-16(27-15)13-23-20(22-2)24-14-19(25-9-11-26-12-10-25)17-5-3-4-6-18(17)21/h3-8,19H,9-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 406.98 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111898307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).