1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine

C19H32N4O3S — CID 111390579

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C19H32N4O3S/c1-15-5-6-16(2)18(13-15)27(24,25)23-11-10-22-19(20-3)21-9-4-12-26-14-17-7-8-17/h5-6,13,17,23H,4,7-12,14H2,1-3H3,(H2,20,21,22)
InChIKeyFKKKLNCIQWLULM-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.56
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine

1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine (PubChem CID 111390579) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
PubChem CID111390579
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C19H32N4O3S/c1-15-5-6-16(2)18(13-15)27(24,25)23-11-10-22-19(20-3)21-9-4-12-26-14-17-7-8-17/h5-6,13,17,23H,4,7-12,14H2,1-3H3,(H2,20,21,22)
InChIKeyFKKKLNCIQWLULM-UHFFFAOYSA-N
XLogP1.56
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400454
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391739
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391738
1-cyclopentyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 110990604
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980777
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952970
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415007
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111831892
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279388
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111222312

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine (CID 111390579) is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine?
The InChIKey is FKKKLNCIQWLULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-15-5-6-16(2)18(13-15)27(24,25)23-11-10-22-19(20-3)21-9-4-12-26-14-17-7-8-17/h5-6,13,17,23H,4,7-12,14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine has a molecular weight of 396.56 g/mol, XLogP of 1.56, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111390579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).