N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide

C21H28N4O — CID 111948423

IUPACN-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C21H28N4O/c1-21(2,18-11-6-5-7-12-18)15-25-20(23-4)24-14-16-9-8-10-17(13-16)19(26)22-3/h5-13H,14-15H2,1-4H3,(H,22,26)(H2,23,24,25)
InChIKeyQBYKFBRMVBKJIK-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.69
Rot. Bonds6

About N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide

N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111948423) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111948423
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C21H28N4O/c1-21(2,18-11-6-5-7-12-18)15-25-20(23-4)24-14-16-9-8-10-17(13-16)19(26)22-3/h5-13H,14-15H2,1-4H3,(H,22,26)(H2,23,24,25)
InChIKeyQBYKFBRMVBKJIK-UHFFFAOYSA-N
XLogP2.69
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.69
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-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634425
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
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111948004
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
N-methyl-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940417
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide (CID 111948423) is N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccccc1.
What is the InChIKey of N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is QBYKFBRMVBKJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-21(2,18-11-6-5-7-12-18)15-25-20(23-4)24-14-16-9-8-10-17(13-16)19(26)22-3/h5-13H,14-15H2,1-4H3,(H,22,26)(H2,23,24,25).
What are the key properties of N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide?
N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 352.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111948423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).