2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H30BrIN4O3 — CID 110047475

IUPAC2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)NCC1(CCO)CCOC1.I
InChIInChI=1S/C19H29BrN4O3.HI/c1-24(2)17(26)12-22-18(21-11-15-3-5-16(20)6-4-15)23-13-19(7-9-25)8-10-27-14-19;/h3-6,25H,7-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyIHRZRKKZTCMPPE-UHFFFAOYSA-N
MW569.28 g/mol
LogP1.98
Rot. Bonds8

About 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047475) has the molecular formula C19H30BrIN4O3 and a molecular weight of 569.28 g/mol. Its IUPAC name is 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047475
Molecular FormulaC19H30BrIN4O3
Molecular Weight569.28 g/mol
Exact Mass568.05
IUPAC Name2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)NCC1(CCO)CCOC1.I
InChIInChI=1S/C19H29BrN4O3.HI/c1-24(2)17(26)12-22-18(21-11-15-3-5-16(20)6-4-15)23-13-19(7-9-25)8-10-27-14-19;/h3-6,25H,7-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyIHRZRKKZTCMPPE-UHFFFAOYSA-N
XLogP1.98
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.28
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[[[3-(2-hydroxyethyl)oxolan-3-yl]methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047456
2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035811
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111984745
2-[[N'-[(4-bromophenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977390
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977607
1-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571058
2-[[N'-benzyl-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036391
2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 109392600
2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034976
2-[[N-[(4-bromophenyl)methyl]-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754030
2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111754043

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047475) is 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)NCC1(CCO)CCOC1.I.
What is the InChIKey of 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IHRZRKKZTCMPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O3.HI/c1-24(2)17(26)12-22-18(21-11-15-3-5-16(20)6-4-15)23-13-19(7-9-25)8-10-27-14-19;/h3-6,25H,7-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 569.28 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromophenyl)methyl]-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).