3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide

C18H27BrN4O2 — CID 111735505

IUPAC3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1cccc(Br)c1)N1CCC(COC)C1
InChIInChI=1S/C18H27BrN4O2/c1-20-18(23-10-7-14(12-23)13-25-2)22-9-4-8-21-17(24)15-5-3-6-16(19)11-15/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyYMWIAJKVPABGLH-UHFFFAOYSA-N
MW411.34 g/mol
LogP2.11
Rot. Bonds7

About 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide

3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide (PubChem CID 111735505) has the molecular formula C18H27BrN4O2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide
PubChem CID111735505
Molecular FormulaC18H27BrN4O2
Molecular Weight411.34 g/mol
Exact Mass410.13
IUPAC Name3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1cccc(Br)c1)N1CCC(COC)C1
InChIInChI=1S/C18H27BrN4O2/c1-20-18(23-10-7-14(12-23)13-25-2)22-9-4-8-21-17(24)15-5-3-6-16(19)11-15/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyYMWIAJKVPABGLH-UHFFFAOYSA-N
XLogP2.11
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 119143468
3-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111734088
3-(methoxymethyl)-N'-methyl-N-pentylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737726
3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111737118
3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
CID 111550533
N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747681
N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111747611
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
3-(methoxymethyl)-N'-methyl-N-[3-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737384
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737407
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111737653

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide (CID 111735505) is 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide is C/N=C(/NCCCNC(=O)c1cccc(Br)c1)N1CCC(COC)C1.
What is the InChIKey of 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide?
The InChIKey is YMWIAJKVPABGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O2/c1-20-18(23-10-7-14(12-23)13-25-2)22-9-4-8-21-17(24)15-5-3-6-16(19)11-15/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H,20,22)(H,21,24).
What are the key properties of 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide?
3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide has a molecular weight of 411.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111735505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).