3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide

C16H24BrIN4O2 — CID 111808057

IUPAC3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
SMILESCN(Cc1ccccc1Br)C(=O)CC/N=C(\N)N1CCOCC1.I
InChIInChI=1S/C16H23BrN4O2.HI/c1-20(12-13-4-2-3-5-14(13)17)15(22)6-7-19-16(18)21-8-10-23-11-9-21;/h2-5H,6-12H2,1H3,(H2,18,19);1H
InChIKeyBORDVUJUZHOWOA-UHFFFAOYSA-N
MW511.20 g/mol
LogP2.06
Rot. Bonds5

About 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide

3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide (PubChem CID 111808057) has the molecular formula C16H24BrIN4O2 and a molecular weight of 511.20 g/mol. Its IUPAC name is 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
PubChem CID111808057
Molecular FormulaC16H24BrIN4O2
Molecular Weight511.20 g/mol
Exact Mass510.01
IUPAC Name3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
SMILESCN(Cc1ccccc1Br)C(=O)CC/N=C(\N)N1CCOCC1.I
InChIInChI=1S/C16H23BrN4O2.HI/c1-20(12-13-4-2-3-5-14(13)17)15(22)6-7-19-16(18)21-8-10-23-11-9-21;/h2-5H,6-12H2,1H3,(H2,18,19);1H
InChIKeyBORDVUJUZHOWOA-UHFFFAOYSA-N
XLogP2.06
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
CID 111808087
3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
CID 111117568
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 111808046
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
N'-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111752497
1-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530726
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111276199
N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077954
N'-[[2-(hydroxymethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077296

Frequently Asked Questions

What is the IUPAC name of 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The IUPAC name of 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide (CID 111808057) is 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The canonical SMILES for 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide is CN(Cc1ccccc1Br)C(=O)CC/N=C(\N)N1CCOCC1.I.
What is the InChIKey of 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The InChIKey is BORDVUJUZHOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2.HI/c1-20(12-13-4-2-3-5-14(13)17)15(22)6-7-19-16(18)21-8-10-23-11-9-21;/h2-5H,6-12H2,1H3,(H2,18,19);1H.
What are the key properties of 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide has a molecular weight of 511.20 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111808057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).