2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine

C21H28N4O2 — CID 111069368

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H28N4O2/c1-22-21(23-10-11-25-12-14-26-15-13-25)24-17-18-6-5-9-20(16-18)27-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H2,22,23,24)
InChIKeyJSQPBRJCPBSZFI-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.48
Rot. Bonds7

About 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine

2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine (PubChem CID 111069368) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine
PubChem CID111069368
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H28N4O2/c1-22-21(23-10-11-25-12-14-26-15-13-25)24-17-18-6-5-9-20(16-18)27-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H2,22,23,24)
InChIKeyJSQPBRJCPBSZFI-UHFFFAOYSA-N
XLogP2.48
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.48
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-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093344
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004963
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111082188
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416421
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111047946
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134226
2-methyl-1-(2-morpholin-4-ylethyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051711
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111227284
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
2-methyl-1-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethyl)guanidine
CID 111023394
1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine (CID 111069368) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine is C/N=C(\NCCN1CCOCC1)NCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine?
The InChIKey is JSQPBRJCPBSZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-22-21(23-10-11-25-12-14-26-15-13-25)24-17-18-6-5-9-20(16-18)27-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine has a molecular weight of 368.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(3-phenoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111069368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).