4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

C20H26N4O — CID 111937641

IUPAC4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1ccc(C)cc1C
InChIInChI=1S/C20H26N4O/c1-14-5-8-18(15(2)11-14)13-24-20(22-4)23-12-16-6-9-17(10-7-16)19(25)21-3/h5-11H,12-13H2,1-4H3,(H,21,25)(H2,22,23,24)
InChIKeyIXCHQEXDAVWGFW-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.53
Rot. Bonds5

About 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111937641) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111937641
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1ccc(C)cc1C
InChIInChI=1S/C20H26N4O/c1-14-5-8-18(15(2)11-14)13-24-20(22-4)23-12-16-6-9-17(10-7-16)19(25)21-3/h5-11H,12-13H2,1-4H3,(H,21,25)(H2,22,23,24)
InChIKeyIXCHQEXDAVWGFW-UHFFFAOYSA-N
XLogP2.53
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.53
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-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111938377
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276392
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
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-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111876332
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111580573
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938024
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937656

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111937641) is 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1ccc(C)cc1C.
What is the InChIKey of 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is IXCHQEXDAVWGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-5-8-18(15(2)11-14)13-24-20(22-4)23-12-16-6-9-17(10-7-16)19(25)21-3/h5-11H,12-13H2,1-4H3,(H,21,25)(H2,22,23,24).
What are the key properties of 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 338.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111937641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).