3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H29BrN4O — CID 111634425

IUPAC3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C22H29BrN4O/c1-22(2,18-9-6-10-19(23)14-18)15-27-21(25-4)26-12-11-16-7-5-8-17(13-16)20(28)24-3/h5-10,13-14H,11-12,15H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeyRITIQWCOIFNHOA-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.49
Rot. Bonds7

About 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634425) has the molecular formula C22H29BrN4O and a molecular weight of 445.41 g/mol. Its IUPAC name is 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634425
Molecular FormulaC22H29BrN4O
Molecular Weight445.41 g/mol
Exact Mass444.15
IUPAC Name3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C22H29BrN4O/c1-22(2,18-9-6-10-19(23)14-18)15-27-21(25-4)26-12-11-16-7-5-8-17(13-16)20(28)24-3/h5-10,13-14H,11-12,15H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeyRITIQWCOIFNHOA-UHFFFAOYSA-N
XLogP3.49
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632442
3-[2-[[N-[2-(4-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634238
3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631550
N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111948423
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
3-[2-[[N-[(5-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632907
3-[2-[[N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632838
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632188
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670178

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634425) is 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCC(C)(C)c1cccc(Br)c1.
What is the InChIKey of 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is RITIQWCOIFNHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O/c1-22(2,18-9-6-10-19(23)14-18)15-27-21(25-4)26-12-11-16-7-5-8-17(13-16)20(28)24-3/h5-10,13-14H,11-12,15H2,1-4H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 445.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).