2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide

C16H26BrIN4O — CID 111977466

IUPAC2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(/NCc1ccc(Br)cc1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H25BrN4O.HI/c1-16(2,3)20-14(22)11-21(5)15(18-4)19-10-12-6-8-13(17)9-7-12;/h6-9H,10-11H2,1-5H3,(H,18,19)(H,20,22);1H
InChIKeySQKQNKCFJABJJI-UHFFFAOYSA-N
MW497.22 g/mol
LogP2.99
Rot. Bonds4

About 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide

2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111977466) has the molecular formula C16H26BrIN4O and a molecular weight of 497.22 g/mol. Its IUPAC name is 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide
PubChem CID111977466
Molecular FormulaC16H26BrIN4O
Molecular Weight497.22 g/mol
Exact Mass496.03
IUPAC Name2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(/NCc1ccc(Br)cc1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H25BrN4O.HI/c1-16(2,3)20-14(22)11-21(5)15(18-4)19-10-12-6-8-13(17)9-7-12;/h6-9H,10-11H2,1-5H3,(H,18,19)(H,20,22);1H
InChIKeySQKQNKCFJABJJI-UHFFFAOYSA-N
XLogP2.99
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.22
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111292802
2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111292940
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111293208
2-(4-bromophenyl)-N-tert-butylacetamide
CID 3273942
N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111502662
N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide
CID 109403040
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111299996
2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide
CID 111977471
4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110967135
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111299997
2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide (CID 111977466) is 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide is C/N=C(/NCc1ccc(Br)cc1)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is SQKQNKCFJABJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O.HI/c1-16(2,3)20-14(22)11-21(5)15(18-4)19-10-12-6-8-13(17)9-7-12;/h6-9H,10-11H2,1-5H3,(H,18,19)(H,20,22);1H.
What are the key properties of 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide?
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 497.22 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111977466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).