3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide

C16H24BrIN4O2 — CID 111551205

IUPAC3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(Br)c1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H23BrN4O2.HI/c1-2-18-16(21-9-6-14(22)11-21)20-8-7-19-15(23)12-4-3-5-13(17)10-12;/h3-5,10,14,22H,2,6-9,11H2,1H3,(H,18,20)(H,19,23);1H/t14-;/m1./s1
InChIKeyKGPJIHAQQAJHCH-PFEQFJNWSA-N
MW511.20 g/mol
LogP1.83
Rot. Bonds5

About 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide

3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 111551205) has the molecular formula C16H24BrIN4O2 and a molecular weight of 511.20 g/mol. Its IUPAC name is 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
PubChem CID111551205
Molecular FormulaC16H24BrIN4O2
Molecular Weight511.20 g/mol
Exact Mass510.01
IUPAC Name3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(Br)c1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H23BrN4O2.HI/c1-2-18-16(21-9-6-14(22)11-21)20-8-7-19-15(23)12-4-3-5-13(17)10-12;/h3-5,10,14,22H,2,6-9,11H2,1H3,(H,18,20)(H,19,23);1H/t14-;/m1./s1
InChIKeyKGPJIHAQQAJHCH-PFEQFJNWSA-N
XLogP1.83
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.20
LogP ≤ 51.83
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-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
CID 111550533
N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111550813
(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550180
ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157641
4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110956743
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095102
N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109442346
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109428176
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111549734
N-[2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]ethyl]-3-methylbenzamide
CID 109487248
(3R)-N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111977851

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide (CID 111551205) is 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1cccc(Br)c1)N1CC[C@@H](O)C1.I.
What is the InChIKey of 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide?
The InChIKey is KGPJIHAQQAJHCH-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H23BrN4O2.HI/c1-2-18-16(21-9-6-14(22)11-21)20-8-7-19-15(23)12-4-3-5-13(17)10-12;/h3-5,10,14,22H,2,6-9,11H2,1H3,(H,18,20)(H,19,23);1H/t14-;/m1./s1.
What are the key properties of 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 511.20 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111551205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).