4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

C23H32N4O — CID 111892009

IUPAC4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C23H32N4O/c1-23(2,3)20-12-8-17(9-13-20)14-15-26-22(25-5)27-16-18-6-10-19(11-7-18)21(28)24-4/h6-13H,14-16H2,1-5H3,(H,24,28)(H2,25,26,27)
InChIKeyCNQPVVHQSWWHTO-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.25
Rot. Bonds6

About 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111892009) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111892009
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C23H32N4O/c1-23(2,3)20-12-8-17(9-13-20)14-15-26-22(25-5)27-16-18-6-10-19(11-7-18)21(28)24-4/h6-13H,14-16H2,1-5H3,(H,24,28)(H2,25,26,27)
InChIKeyCNQPVVHQSWWHTO-UHFFFAOYSA-N
XLogP3.25
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.25
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

N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295390
N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
CID 111204588
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110995215
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979602
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111892009) is 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is CNQPVVHQSWWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-23(2,3)20-12-8-17(9-13-20)14-15-26-22(25-5)27-16-18-6-10-19(11-7-18)21(28)24-4/h6-13H,14-16H2,1-5H3,(H,24,28)(H2,25,26,27).
What are the key properties of 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 380.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111892009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).