4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide

C18H22BrN5O — CID 110969744

IUPAC4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCc1ccccn1
InChIInChI=1S/C18H22BrN5O/c1-20-18(24-13-16-5-2-3-10-21-16)23-12-4-11-22-17(25)14-6-8-15(19)9-7-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,25)(H2,20,23,24)
InChIKeyCIROOLVROADDAG-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.33
Rot. Bonds7

About 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide

4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide (PubChem CID 110969744) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide
PubChem CID110969744
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCc1ccccn1
InChIInChI=1S/C18H22BrN5O/c1-20-18(24-13-16-5-2-3-10-21-16)23-12-4-11-22-17(25)14-6-8-15(19)9-7-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,25)(H2,20,23,24)
InChIKeyCIROOLVROADDAG-UHFFFAOYSA-N
XLogP2.33
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.33
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

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110971102
3-methyl-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111770840
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836
ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 110969189
3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 110968385
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111191880
1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111547423
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111691212
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide (CID 110969744) is 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide is C/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCc1ccccn1.
What is the InChIKey of 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide?
The InChIKey is CIROOLVROADDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O/c1-20-18(24-13-16-5-2-3-10-21-16)23-12-4-11-22-17(25)14-6-8-15(19)9-7-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,25)(H2,20,23,24).
What are the key properties of 4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide?
4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide has a molecular weight of 404.31 g/mol, XLogP of 2.33, 7 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-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 110969744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).