N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

C23H26N4O2 — CID 111938377

IUPACN-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCc1ccc(C)cc1C
InChIInChI=1S/C23H26N4O2/c1-16-6-9-19(17(2)13-16)15-26-23(24-3)25-14-18-7-10-20(11-8-18)27-22(28)21-5-4-12-29-21/h4-13H,14-15H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyCUJAPUVCGJCQHP-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.01
Rot. Bonds6

About N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111938377) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111938377
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC NameN-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCc1ccc(C)cc1C
InChIInChI=1S/C23H26N4O2/c1-16-6-9-19(17(2)13-16)15-26-23(24-3)25-14-18-7-10-20(11-8-18)27-22(28)21-5-4-12-29-21/h4-13H,14-15H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyCUJAPUVCGJCQHP-UHFFFAOYSA-N
XLogP4.01
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111938416
N-[4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111621798
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
N-[4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111865926
3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111938296
N-[4-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111196246
4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111937641
N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111686268
N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
N-[4-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111244092
N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111676676
N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111535136

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111938377) is N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is C/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCc1ccc(C)cc1C.
What is the InChIKey of N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is CUJAPUVCGJCQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-6-9-19(17(2)13-16)15-26-23(24-3)25-14-18-7-10-20(11-8-18)27-22(28)21-5-4-12-29-21/h4-13H,14-15H2,1-3H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111938377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).