4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide

C18H28BrN5O2 — CID 111383899

IUPAC4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H28BrN5O2/c1-18(2,3)24-15(25)12-23-17(20-4)22-11-5-10-21-16(26)13-6-8-14(19)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,21,26)(H,24,25)(H2,20,22,23)
InChIKeyIJXZWOMFJBOCEE-UHFFFAOYSA-N
MW426.36 g/mol
LogP1.65
Rot. Bonds7

About 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide

4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide (PubChem CID 111383899) has the molecular formula C18H28BrN5O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
PubChem CID111383899
Molecular FormulaC18H28BrN5O2
Molecular Weight426.36 g/mol
Exact Mass425.14
IUPAC Name4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H28BrN5O2/c1-18(2,3)24-15(25)12-23-17(20-4)22-11-5-10-21-16(26)13-6-8-14(19)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,21,26)(H,24,25)(H2,20,22,23)
InChIKeyIJXZWOMFJBOCEE-UHFFFAOYSA-N
XLogP1.65
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 51.65
H-Bond Donors ≤ 54
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-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111385018
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111385668
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111382644
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111415873

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide (CID 111383899) is 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide is C/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCC(=O)NC(C)(C)C.
What is the InChIKey of 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The InChIKey is IJXZWOMFJBOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN5O2/c1-18(2,3)24-15(25)12-23-17(20-4)22-11-5-10-21-16(26)13-6-8-14(19)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,21,26)(H,24,25)(H2,20,22,23).
What are the key properties of 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide has a molecular weight of 426.36 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111383899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).