2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine

C17H28N4O2S — CID 20542268

IUPAC2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine
SMILES[H]/N=C1\N(CCCC)C(CC)CN1S(=O)(=O)c1ccc(CCN)cc1
InChIInChI=1S/C17H28N4O2S/c1-3-5-12-20-15(4-2)13-21(17(20)19)24(22,23)16-8-6-14(7-9-16)10-11-18/h6-9,15,19H,3-5,10-13,18H2,1-2H3/b19-17+
InChIKeyKQOFZNOHOUVLCP-HTXNQAPBSA-N
MW352.50 g/mol
LogP2.01
Rot. Bonds8

About 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine

2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine (PubChem CID 20542268) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine
PubChem CID20542268
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine
SMILES[H]/N=C1\N(CCCC)C(CC)CN1S(=O)(=O)c1ccc(CCN)cc1
InChIInChI=1S/C17H28N4O2S/c1-3-5-12-20-15(4-2)13-21(17(20)19)24(22,23)16-8-6-14(7-9-16)10-11-18/h6-9,15,19H,3-5,10-13,18H2,1-2H3/b19-17+
InChIKeyKQOFZNOHOUVLCP-HTXNQAPBSA-N
XLogP2.01
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine?
The IUPAC name of 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine (CID 20542268) is 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine.
What is the SMILES notation for 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine?
The canonical SMILES for 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine is [H]/N=C1\N(CCCC)C(CC)CN1S(=O)(=O)c1ccc(CCN)cc1.
What is the InChIKey of 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine?
The InChIKey is KQOFZNOHOUVLCP-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-3-5-12-20-15(4-2)13-21(17(20)19)24(22,23)16-8-6-14(7-9-16)10-11-18/h6-9,15,19H,3-5,10-13,18H2,1-2H3/b19-17+.
What are the key properties of 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine?
2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine has a molecular weight of 352.50 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine is sourced from PubChem (CID 20542268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).