2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H27BrIN5O — CID 110047005

IUPAC2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)N(C)Cc1cc(Br)cn1C.I
InChIInChI=1S/C19H26BrN5O.HI/c1-23(2)18(26)12-22-19(21-11-15-8-6-5-7-9-15)25(4)14-17-10-16(20)13-24(17)3;/h5-10,13H,11-12,14H2,1-4H3,(H,21,22);1H
InChIKeyZJGKWNUYVCVOAN-UHFFFAOYSA-N
MW548.27 g/mol
LogP3.07
Rot. Bonds6

About 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047005) has the molecular formula C19H27BrIN5O and a molecular weight of 548.27 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047005
Molecular FormulaC19H27BrIN5O
Molecular Weight548.27 g/mol
Exact Mass547.04
IUPAC Name2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)N(C)Cc1cc(Br)cn1C.I
InChIInChI=1S/C19H26BrN5O.HI/c1-23(2)18(26)12-22-19(21-11-15-8-6-5-7-9-15)25(4)14-17-10-16(20)13-24(17)3;/h5-10,13H,11-12,14H2,1-4H3,(H,21,22);1H
InChIKeyZJGKWNUYVCVOAN-UHFFFAOYSA-N
XLogP3.07
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.27
LogP ≤ 53.07
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

2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 111159495
2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046531
2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382961
2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363553
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
2-[[N-(furan-2-ylmethyl)-N-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037865
2-[[N-benzyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110043101
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine
CID 122096966

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047005) is 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)N(C)Cc1cc(Br)cn1C.I.
What is the InChIKey of 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ZJGKWNUYVCVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O.HI/c1-23(2)18(26)12-22-19(21-11-15-8-6-5-7-9-15)25(4)14-17-10-16(20)13-24(17)3;/h5-10,13H,11-12,14H2,1-4H3,(H,21,22);1H.
What are the key properties of 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 548.27 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).