N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide

C17H25BrN4O2 — CID 119143468

IUPACN-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)Nc1cc(Br)ccc1C)N1CCC(COC)C1
InChIInChI=1S/C17H25BrN4O2/c1-12-4-5-14(18)8-15(12)21-16(23)9-20-17(19-2)22-7-6-13(10-22)11-24-3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyLENKVOJAIDBDHJ-UHFFFAOYSA-N
MW397.32 g/mol
LogP2.24
Rot. Bonds5

About N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide

N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide (PubChem CID 119143468) has the molecular formula C17H25BrN4O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
PubChem CID119143468
Molecular FormulaC17H25BrN4O2
Molecular Weight397.32 g/mol
Exact Mass396.12
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)Nc1cc(Br)ccc1C)N1CCC(COC)C1
InChIInChI=1S/C17H25BrN4O2/c1-12-4-5-14(18)8-15(12)21-16(23)9-20-17(19-2)22-7-6-13(10-22)11-24-3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyLENKVOJAIDBDHJ-UHFFFAOYSA-N
XLogP2.24
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111736738
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737407
3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide
CID 111735505
N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide
CID 109488608
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111746338
N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747681
N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111390886
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735826
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119762977
2-(dimethylamino)-N-[3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111737130

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide (CID 119143468) is N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide is C/N=C(/NCC(=O)Nc1cc(Br)ccc1C)N1CCC(COC)C1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The InChIKey is LENKVOJAIDBDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2/c1-12-4-5-14(18)8-15(12)21-16(23)9-20-17(19-2)22-7-6-13(10-22)11-24-3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,20)(H,21,23).
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide has a molecular weight of 397.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide is sourced from PubChem (CID 119143468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).