3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide

C17H26BrIN4O2 — CID 111550533

IUPAC3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(Br)c1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H25BrN4O2.HI/c1-2-19-17(22-10-7-15(23)12-22)21-9-4-8-20-16(24)13-5-3-6-14(18)11-13;/h3,5-6,11,15,23H,2,4,7-10,12H2,1H3,(H,19,21)(H,20,24);1H/t15-;/m1./s1
InChIKeyHGAGKAZWWFWYRG-XFULWGLBSA-N
MW525.23 g/mol
LogP2.22
Rot. Bonds6

About 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide

3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 111550533) has the molecular formula C17H26BrIN4O2 and a molecular weight of 525.23 g/mol. Its IUPAC name is 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID111550533
Molecular FormulaC17H26BrIN4O2
Molecular Weight525.23 g/mol
Exact Mass524.03
IUPAC Name3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(Br)c1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H25BrN4O2.HI/c1-2-19-17(22-10-7-15(23)12-22)21-9-4-8-20-16(24)13-5-3-6-14(18)11-13;/h3,5-6,11,15,23H,2,4,7-10,12H2,1H3,(H,19,21)(H,20,24);1H/t15-;/m1./s1
InChIKeyHGAGKAZWWFWYRG-XFULWGLBSA-N
XLogP2.22
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.23
LogP ≤ 52.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111551205
N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111550813
N-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-3-hydroxybenzamide
CID 111144304
(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550180
3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide
CID 110988762
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115
3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide
CID 111735505
N-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144
(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550159
N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
CID 111094185

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide (CID 111550533) is 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1cccc(Br)c1)N1CC[C@@H](O)C1.I.
What is the InChIKey of 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is HGAGKAZWWFWYRG-XFULWGLBSA-N. The full InChI is InChI=1S/C17H25BrN4O2.HI/c1-2-19-17(22-10-7-15(23)12-22)21-9-4-8-20-16(24)13-5-3-6-14(18)11-13;/h3,5-6,11,15,23H,2,4,7-10,12H2,1H3,(H,19,21)(H,20,24);1H/t15-;/m1./s1.
What are the key properties of 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide?
3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 525.23 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111550533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).