N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

C19H30BrIN4O3 — CID 111746338

IUPACN-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C19H29BrN4O3.HI/c1-21-19(24-10-8-15(13-24)14-27-12-11-26-2)22-9-7-18(25)23-17-5-3-16(20)4-6-17;/h3-6,15H,7-14H2,1-2H3,(H,21,22)(H,23,25);1H
InChIKeyBFVSKCVYOIEIHR-UHFFFAOYSA-N
MW569.28 g/mol
LogP2.96
Rot. Bonds9

About N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 111746338) has the molecular formula C19H30BrIN4O3 and a molecular weight of 569.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
PubChem CID111746338
Molecular FormulaC19H30BrIN4O3
Molecular Weight569.28 g/mol
Exact Mass568.05
IUPAC NameN-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C19H29BrN4O3.HI/c1-21-19(24-10-8-15(13-24)14-27-12-11-26-2)22-9-7-18(25)23-17-5-3-16(20)4-6-17;/h3-6,15H,7-14H2,1-2H3,(H,21,22)(H,23,25);1H
InChIKeyBFVSKCVYOIEIHR-UHFFFAOYSA-N
XLogP2.96
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747681
N-butan-2-yl-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111746337
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111748337
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745980
N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111736738
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111746834
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747181

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (CID 111746338) is N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(Br)cc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is BFVSKCVYOIEIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O3.HI/c1-21-19(24-10-8-15(13-24)14-27-12-11-26-2)22-9-7-18(25)23-17-5-3-16(20)4-6-17;/h3-6,15H,7-14H2,1-2H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 569.28 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111746338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).