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

C15H24BrIN4O — CID 111750010

IUPAC2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(Br)cc1.I
InChIInChI=1S/C15H23BrN4O.HI/c1-15(2,3)20-13(21)10-19-14(17-4)18-9-11-5-7-12(16)8-6-11;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeyKXDXYMGELRDLOA-UHFFFAOYSA-N
MW483.19 g/mol
LogP2.65
Rot. Bonds4

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

2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111750010) has the molecular formula C15H24BrIN4O and a molecular weight of 483.19 g/mol. Its IUPAC name is 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111750010
Molecular FormulaC15H24BrIN4O
Molecular Weight483.19 g/mol
Exact Mass482.02
IUPAC Name2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(Br)cc1.I
InChIInChI=1S/C15H23BrN4O.HI/c1-15(2,3)20-13(21)10-19-14(17-4)18-9-11-5-7-12(16)8-6-11;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeyKXDXYMGELRDLOA-UHFFFAOYSA-N
XLogP2.65
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.19
LogP ≤ 52.65
H-Bond Donors ≤ 53
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

N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111383520
N-tert-butyl-2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385285
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111382644
2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111385018
N-tert-butyl-2-[[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111797343
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899
N-tert-butyl-2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385398
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide
CID 111977466
N-tert-butyl-2-[[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384749
N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382651

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111750010) is 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(Br)cc1.I.
What is the InChIKey of 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is KXDXYMGELRDLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O.HI/c1-15(2,3)20-13(21)10-19-14(17-4)18-9-11-5-7-12(16)8-6-11;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 483.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111750010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).