4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide

C16H24BrIN4O — CID 110956743

IUPAC4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(Br)cc1)N1CCCC1.I
InChIInChI=1S/C16H23BrN4O.HI/c1-2-18-16(21-11-3-4-12-21)20-10-9-19-15(22)13-5-7-14(17)8-6-13;/h5-8H,2-4,9-12H2,1H3,(H,18,20)(H,19,22);1H
InChIKeyLVZWBVFMUAEVQI-UHFFFAOYSA-N
MW495.20 g/mol
LogP2.86
Rot. Bonds5

About 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide

4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 110956743) has the molecular formula C16H24BrIN4O and a molecular weight of 495.20 g/mol. Its IUPAC name is 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
PubChem CID110956743
Molecular FormulaC16H24BrIN4O
Molecular Weight495.20 g/mol
Exact Mass494.02
IUPAC Name4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(Br)cc1)N1CCCC1.I
InChIInChI=1S/C16H23BrN4O.HI/c1-2-18-16(21-11-3-4-12-21)20-10-9-19-15(22)13-5-7-14(17)8-6-13;/h5-8H,2-4,9-12H2,1H3,(H,18,20)(H,19,22);1H
InChIKeyLVZWBVFMUAEVQI-UHFFFAOYSA-N
XLogP2.86
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
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N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
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N-[2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide (CID 110956743) is 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(Br)cc1)N1CCCC1.I.
What is the InChIKey of 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide?
The InChIKey is LVZWBVFMUAEVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O.HI/c1-2-18-16(21-11-3-4-12-21)20-10-9-19-15(22)13-5-7-14(17)8-6-13;/h5-8H,2-4,9-12H2,1H3,(H,18,20)(H,19,22);1H.
What are the key properties of 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide?
4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 495.20 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 110956743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).