1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine

C16H26N4O — CID 111023507

IUPAC1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCN2CCOCC2)c1
InChIInChI=1S/C16H26N4O/c1-13-10-14(2)12-15(11-13)19-16(17)18-4-3-5-20-6-8-21-9-7-20/h10-12H,3-9H2,1-2H3,(H3,17,18,19)
InChIKeyQWRHYFSPRINBPP-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.75
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine

1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111023507) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111023507
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCN2CCOCC2)c1
InChIInChI=1S/C16H26N4O/c1-13-10-14(2)12-15(11-13)19-16(17)18-4-3-5-20-6-8-21-9-7-20/h10-12H,3-9H2,1-2H3,(H3,17,18,19)
InChIKeyQWRHYFSPRINBPP-UHFFFAOYSA-N
XLogP1.75
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059830
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
2-[2-(azepan-1-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056993
1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057172
1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
CID 111035085
1-(3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023497
1-(3,5-dimethylphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033224
2-(2-morpholin-4-ylethyl)-1-phenylguanidine
CID 62364486
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]thiourea
CID 17089932
1-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111806210
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine (CID 111023507) is 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine is Cc1cc(C)cc(N/C(N)=N/CCCN2CCOCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is QWRHYFSPRINBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-13-10-14(2)12-15(11-13)19-16(17)18-4-3-5-20-6-8-21-9-7-20/h10-12H,3-9H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine?
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 290.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111023507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).