4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide

C19H30BrN5O — CID 111415873

IUPAC4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCN1CCCCC1
InChIInChI=1S/C19H30BrN5O/c1-21-19(24-12-15-25-13-3-2-4-14-25)23-11-5-10-22-18(26)16-6-8-17(20)9-7-16/h6-9H,2-5,10-15H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyJPXOYTBOSSWWHQ-UHFFFAOYSA-N
MW424.39 g/mol
LogP2.22
Rot. Bonds8

About 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide

4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide (PubChem CID 111415873) has the molecular formula C19H30BrN5O and a molecular weight of 424.39 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
PubChem CID111415873
Molecular FormulaC19H30BrN5O
Molecular Weight424.39 g/mol
Exact Mass423.16
IUPAC Name4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCN1CCCCC1
InChIInChI=1S/C19H30BrN5O/c1-21-19(24-12-15-25-13-3-2-4-14-25)23-11-5-10-22-18(26)16-6-8-17(20)9-7-16/h6-9H,2-5,10-15H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyJPXOYTBOSSWWHQ-UHFFFAOYSA-N
XLogP2.22
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 52.22
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111415880
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111406533
3-bromo-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 79467099
4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111929179
4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110959290
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide (CID 111415873) is 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide is C/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCN1CCCCC1.
What is the InChIKey of 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The InChIKey is JPXOYTBOSSWWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN5O/c1-21-19(24-12-15-25-13-3-2-4-14-25)23-11-5-10-22-18(26)16-6-8-17(20)9-7-16/h6-9H,2-5,10-15H2,1H3,(H,22,26)(H2,21,23,24).
What are the key properties of 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide has a molecular weight of 424.39 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111415873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).