1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C20H32N4O3S — CID 111347968

IUPAC1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C20H32N4O3S/c1-3-21-20(22-13-7-15-24-14-6-4-5-8-19(24)25)23-16-17-9-11-18(12-10-17)28(2,26)27/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyKNLTVGNPXVNKET-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.94
Rot. Bonds8

About 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111347968) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111347968
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C20H32N4O3S/c1-3-21-20(22-13-7-15-24-14-6-4-5-8-19(24)25)23-16-17-9-11-18(12-10-17)28(2,26)27/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyKNLTVGNPXVNKET-UHFFFAOYSA-N
XLogP1.94
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.94
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

1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348404
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147933
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348238
N-butyl-4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111146950
1-ethyl-2-[(2-nitrophenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347937
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348048
N-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111146878

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111347968) is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is KNLTVGNPXVNKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-3-21-20(22-13-7-15-24-14-6-4-5-8-19(24)25)23-16-17-9-11-18(12-10-17)28(2,26)27/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 408.57 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111347968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).