3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

C18H25BrN6O — CID 111951027

IUPAC3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(Br)c1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C18H25BrN6O/c1-12-16(13(2)25(4)24-12)11-23-18(20-3)22-9-8-21-17(26)14-6-5-7-15(19)10-14/h5-7,10H,8-9,11H2,1-4H3,(H,21,26)(H2,20,22,23)
InChIKeyTZGYXBCYAQZWSX-UHFFFAOYSA-N
MW421.34 g/mol
LogP1.89
Rot. Bonds6

About 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111951027) has the molecular formula C18H25BrN6O and a molecular weight of 421.34 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111951027
Molecular FormulaC18H25BrN6O
Molecular Weight421.34 g/mol
Exact Mass420.13
IUPAC Name3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(Br)c1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C18H25BrN6O/c1-12-16(13(2)25(4)24-12)11-23-18(20-3)22-9-8-21-17(26)14-6-5-7-15(19)10-14/h5-7,10H,8-9,11H2,1-4H3,(H,21,26)(H2,20,22,23)
InChIKeyTZGYXBCYAQZWSX-UHFFFAOYSA-N
XLogP1.89
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 51.89
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951680
4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111952258
N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111951162
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952940
3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282192
N-ethyl-3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111950785
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953185
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111901802
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282362

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111951027) is 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1cccc(Br)c1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is TZGYXBCYAQZWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN6O/c1-12-16(13(2)25(4)24-12)11-23-18(20-3)22-9-8-21-17(26)14-6-5-7-15(19)10-14/h5-7,10H,8-9,11H2,1-4H3,(H,21,26)(H2,20,22,23).
What are the key properties of 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 421.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111951027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).