3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide

C24H28N4O2 — CID 111439294

IUPAC3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESCc1ccc(C/N=C(\NCCCNC(=O)c2occc2C)Nc2ccccc2)cc1
InChIInChI=1S/C24H28N4O2/c1-18-9-11-20(12-10-18)17-27-24(28-21-7-4-3-5-8-21)26-15-6-14-25-23(29)22-19(2)13-16-30-22/h3-5,7-13,16H,6,14-15,17H2,1-2H3,(H,25,29)(H2,26,27,28)
InChIKeyCUMRTGONQOKZNN-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.27
Rot. Bonds8

About 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide

3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide (PubChem CID 111439294) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide
PubChem CID111439294
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESCc1ccc(C/N=C(\NCCCNC(=O)c2occc2C)Nc2ccccc2)cc1
InChIInChI=1S/C24H28N4O2/c1-18-9-11-20(12-10-18)17-27-24(28-21-7-4-3-5-8-21)26-15-6-14-25-23(29)22-19(2)13-16-30-22/h3-5,7-13,16H,6,14-15,17H2,1-2H3,(H,25,29)(H2,26,27,28)
InChIKeyCUMRTGONQOKZNN-UHFFFAOYSA-N
XLogP4.27
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
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-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111439277
3-methyl-N-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111773264
N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
CID 111066149
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111066409
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 109459924
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111092895

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide (CID 111439294) is 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide is Cc1ccc(C/N=C(\NCCCNC(=O)c2occc2C)Nc2ccccc2)cc1.
What is the InChIKey of 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide?
The InChIKey is CUMRTGONQOKZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-9-11-20(12-10-18)17-27-24(28-21-7-4-3-5-8-21)26-15-6-14-25-23(29)22-19(2)13-16-30-22/h3-5,7-13,16H,6,14-15,17H2,1-2H3,(H,25,29)(H2,26,27,28).
What are the key properties of 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide?
3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide is sourced from PubChem (CID 111439294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).