3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride

C16H28Cl2N4O2S — CID 161393861

IUPAC3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride
SMILESCl.Cl.[H]/N=C1\N(C(C)(C)C)CCN1S(=O)(=O)c1ccc(CCCN)cc1
InChIInChI=1S/C16H26N4O2S.2ClH/c1-16(2,3)19-11-12-20(15(19)18)23(21,22)14-8-6-13(7-9-14)5-4-10-17;;/h6-9,18H,4-5,10-12,17H2,1-3H3;2*1H/b18-15+;;
InChIKeyVTIKOCGOTHSWCC-VZRGYXGKSA-N
MW411.40 g/mol
LogP2.46
Rot. Bonds5

About 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride

3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride (PubChem CID 161393861) has the molecular formula C16H28Cl2N4O2S and a molecular weight of 411.40 g/mol. Its IUPAC name is 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride
PubChem CID161393861
Molecular FormulaC16H28Cl2N4O2S
Molecular Weight411.40 g/mol
Exact Mass410.13
IUPAC Name3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride
SMILESCl.Cl.[H]/N=C1\N(C(C)(C)C)CCN1S(=O)(=O)c1ccc(CCCN)cc1
InChIInChI=1S/C16H26N4O2S.2ClH/c1-16(2,3)19-11-12-20(15(19)18)23(21,22)14-8-6-13(7-9-14)5-4-10-17;;/h6-9,18H,4-5,10-12,17H2,1-3H3;2*1H/b18-15+;;
InChIKeyVTIKOCGOTHSWCC-VZRGYXGKSA-N
XLogP2.46
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 163606352
2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine
CID 159747718
N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide
CID 154112809
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 154085320
(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride
CID 20836383
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
CID 154093984
2-[4-(2-imino-5-methyl-3-propylimidazolidin-1-yl)sulfonylphenyl]ethanamine;dihydrochloride
CID 159216256
1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
CID 13147604
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
CID 175392230
3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine
CID 170878584
2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamine;hydrochloride
CID 53229799
3-[4-(3-aminopropyl)phenyl]propan-1-amine;dihydrochloride
CID 22743257

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride?
The IUPAC name of 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride (CID 161393861) is 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride?
The canonical SMILES for 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride is Cl.Cl.[H]/N=C1\N(C(C)(C)C)CCN1S(=O)(=O)c1ccc(CCCN)cc1.
What is the InChIKey of 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride?
The InChIKey is VTIKOCGOTHSWCC-VZRGYXGKSA-N. The full InChI is InChI=1S/C16H26N4O2S.2ClH/c1-16(2,3)19-11-12-20(15(19)18)23(21,22)14-8-6-13(7-9-14)5-4-10-17;;/h6-9,18H,4-5,10-12,17H2,1-3H3;2*1H/b18-15+;;.
What are the key properties of 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride?
3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride has a molecular weight of 411.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 161393861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).