1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

C18H39N5O3S — CID 111935361

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESCCN(CCCN/C(=N\C)NCC(CC(C)C)N1CCOCC1)S(C)(=O)=O
InChIInChI=1S/C18H39N5O3S/c1-6-23(27(5,24)25)9-7-8-20-18(19-4)21-15-17(14-16(2)3)22-10-12-26-13-11-22/h16-17H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyRIPFIJSEGKJGDK-UHFFFAOYSA-N
MW405.61 g/mol
LogP0.57
Rot. Bonds11

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111935361) has the molecular formula C18H39N5O3S and a molecular weight of 405.61 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111935361
Molecular FormulaC18H39N5O3S
Molecular Weight405.61 g/mol
Exact Mass405.28
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESCCN(CCCN/C(=N\C)NCC(CC(C)C)N1CCOCC1)S(C)(=O)=O
InChIInChI=1S/C18H39N5O3S/c1-6-23(27(5,24)25)9-7-8-20-18(19-4)21-15-17(14-16(2)3)22-10-12-26-13-11-22/h16-17H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyRIPFIJSEGKJGDK-UHFFFAOYSA-N
XLogP0.57
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111935749
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312520
2-methyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928490
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246771
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine
CID 111345121
1-(5-methoxypentyl)-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935379
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111280305
N-cyclopropyl-4-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]butanamide
CID 111935471
2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111936040
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642768
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936106
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111935371

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 111935361) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is CCN(CCCN/C(=N\C)NCC(CC(C)C)N1CCOCC1)S(C)(=O)=O.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is RIPFIJSEGKJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O3S/c1-6-23(27(5,24)25)9-7-8-20-18(19-4)21-15-17(14-16(2)3)22-10-12-26-13-11-22/h16-17H,6-15H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 405.61 g/mol, XLogP of 0.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111935361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).