3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine

C15H26N4O3S — CID 111282663

IUPAC3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)N(C)Cc1ccccc1OC
InChIInChI=1S/C15H26N4O3S/c1-16-15(17-10-7-11-18-23(4,20)21)19(2)12-13-8-5-6-9-14(13)22-3/h5-6,8-9,18H,7,10-12H2,1-4H3,(H,16,17)
InChIKeyLNSJNZLOBLNGMQ-UHFFFAOYSA-N
MW342.47 g/mol
LogP0.64
Rot. Bonds8

About 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111282663) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111282663
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)N(C)Cc1ccccc1OC
InChIInChI=1S/C15H26N4O3S/c1-16-15(17-10-7-11-18-23(4,20)21)19(2)12-13-8-5-6-9-14(13)22-3/h5-6,8-9,18H,7,10-12H2,1-4H3,(H,16,17)
InChIKeyLNSJNZLOBLNGMQ-UHFFFAOYSA-N
XLogP0.64
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.64
H-Bond Donors ≤ 52
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

3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282421
1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111276322
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119
3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282667
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111281123
methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate
CID 111281989
tert-butyl N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111281706

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111282663) is 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCCCNS(C)(=O)=O)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is LNSJNZLOBLNGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-16-15(17-10-7-11-18-23(4,20)21)19(2)12-13-8-5-6-9-14(13)22-3/h5-6,8-9,18H,7,10-12H2,1-4H3,(H,16,17).
What are the key properties of 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 342.47 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111282663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).