1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine

C19H35N5O2S — CID 111248521

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C19H35N5O2S/c1-7-20-19(21-12-13-24(15(2)3)16(4)5)22-14-17-10-8-9-11-18(17)23-27(6,25)26/h8-11,15-16,23H,7,12-14H2,1-6H3,(H2,20,21,22)
InChIKeyMOANYKDHOMIGNO-UHFFFAOYSA-N
MW397.59 g/mol
LogP2.23
Rot. Bonds10

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine (PubChem CID 111248521) has the molecular formula C19H35N5O2S and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
PubChem CID111248521
Molecular FormulaC19H35N5O2S
Molecular Weight397.59 g/mol
Exact Mass397.25
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C19H35N5O2S/c1-7-20-19(21-12-13-24(15(2)3)16(4)5)22-14-17-10-8-9-11-18(17)23-27(6,25)26/h8-11,15-16,23H,7,12-14H2,1-6H3,(H2,20,21,22)
InChIKeyMOANYKDHOMIGNO-UHFFFAOYSA-N
XLogP2.23
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111010781
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246976
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339502
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111694293
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212854
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111247124
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326688
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685291
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111692488

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine (CID 111248521) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine?
The InChIKey is MOANYKDHOMIGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S/c1-7-20-19(21-12-13-24(15(2)3)16(4)5)22-14-17-10-8-9-11-18(17)23-27(6,25)26/h8-11,15-16,23H,7,12-14H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine has a molecular weight of 397.59 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine is sourced from PubChem (CID 111248521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).