3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide

C16H26BrIN4O — CID 111808087

IUPAC3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
SMILESCN(C)C(=NCCC(=O)N(C)Cc1ccccc1Br)N(C)C.I
InChIInChI=1S/C16H25BrN4O.HI/c1-19(2)16(20(3)4)18-11-10-15(22)21(5)12-13-8-6-7-9-14(13)17;/h6-9H,10-12H2,1-5H3;1H
InChIKeyCZJACYQHMDACHO-UHFFFAOYSA-N
MW497.22 g/mol
LogP2.89
Rot. Bonds5

About 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide

3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide (PubChem CID 111808087) has the molecular formula C16H26BrIN4O and a molecular weight of 497.22 g/mol. Its IUPAC name is 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
PubChem CID111808087
Molecular FormulaC16H26BrIN4O
Molecular Weight497.22 g/mol
Exact Mass496.03
IUPAC Name3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
SMILESCN(C)C(=NCCC(=O)N(C)Cc1ccccc1Br)N(C)C.I
InChIInChI=1S/C16H25BrN4O.HI/c1-19(2)16(20(3)4)18-11-10-15(22)21(5)12-13-8-6-7-9-14(13)17;/h6-9H,10-12H2,1-5H3;1H
InChIKeyCZJACYQHMDACHO-UHFFFAOYSA-N
XLogP2.89
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.22
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
CID 111117568
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
CID 111808057
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
N-[(2-bromophenyl)methyl]-N-methylheptanamide
CID 113221232
N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 112728025
N-[(2-bromophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 54869193
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111276358

Frequently Asked Questions

What is the IUPAC name of 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The IUPAC name of 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide (CID 111808087) is 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The canonical SMILES for 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide is CN(C)C(=NCCC(=O)N(C)Cc1ccccc1Br)N(C)C.I.
What is the InChIKey of 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The InChIKey is CZJACYQHMDACHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O.HI/c1-19(2)16(20(3)4)18-11-10-15(22)21(5)12-13-8-6-7-9-14(13)17;/h6-9H,10-12H2,1-5H3;1H.
What are the key properties of 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide has a molecular weight of 497.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111808087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).