1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine

C18H32N4O2S — CID 111112014

IUPAC1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C18H32N4O2S/c1-6-7-12-19-17(20-13-16-10-8-15(2)9-11-16)21-14-18(3,4)22-25(5,23)24/h8-11,22H,6-7,12-14H2,1-5H3,(H2,19,20,21)
InChIKeyCRHHAYQXCNDPLT-UHFFFAOYSA-N
MW368.55 g/mol
LogP2.16
Rot. Bonds9

About 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine

1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111112014) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111112014
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C18H32N4O2S/c1-6-7-12-19-17(20-13-16-10-8-15(2)9-11-16)21-14-18(3,4)22-25(5,23)24/h8-11,22H,6-7,12-14H2,1-5H3,(H2,19,20,21)
InChIKeyCRHHAYQXCNDPLT-UHFFFAOYSA-N
XLogP2.16
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 52.16
H-Bond Donors ≤ 53
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-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111112009
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111787741
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111781834
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111037904
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783129
1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111090202
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine (CID 111112014) is 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is CRHHAYQXCNDPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-6-7-12-19-17(20-13-16-10-8-15(2)9-11-16)21-14-18(3,4)22-25(5,23)24/h8-11,22H,6-7,12-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine?
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 368.55 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111112014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).