N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide

C18H24N4O2 — CID 111289097

IUPACN-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C18H24N4O2/c1-14-6-8-15(9-7-14)13-22(3)18(19-2)21-11-10-20-17(23)16-5-4-12-24-16/h4-9,12H,10-11,13H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyPZLRXGLVDOQXEA-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.03
Rot. Bonds6

About N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111289097) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111289097
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C18H24N4O2/c1-14-6-8-15(9-7-14)13-22(3)18(19-2)21-11-10-20-17(23)16-5-4-12-24-16/h4-9,12H,10-11,13H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyPZLRXGLVDOQXEA-UHFFFAOYSA-N
XLogP2.03
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111294509
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111158721
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]furan-2-carboxamide
CID 43049335
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110914716
N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide
CID 110951961
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288870
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111289097) is N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is C/N=C(\NCCNC(=O)c1ccco1)N(C)Cc1ccc(C)cc1.
What is the InChIKey of N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is PZLRXGLVDOQXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14-6-8-15(9-7-14)13-22(3)18(19-2)21-11-10-20-17(23)16-5-4-12-24-16/h4-9,12H,10-11,13H2,1-3H3,(H,19,21)(H,20,23).
What are the key properties of N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111289097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).