5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide

C29H30N4O3 — CID 20963497

IUPAC5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(CN(Cc3ccccc3)C(=O)Nc3ccccc3)o2)cc1
InChIInChI=1S/C29H30N4O3/c1-32(2)25-15-13-22(14-16-25)19-30-28(34)27-18-17-26(36-27)21-33(20-23-9-5-3-6-10-23)29(35)31-24-11-7-4-8-12-24/h3-18H,19-21H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyYHHXWDNQCXINCQ-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.51
Rot. Bonds9

About 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide

5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide (PubChem CID 20963497) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide
PubChem CID20963497
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(CN(Cc3ccccc3)C(=O)Nc3ccccc3)o2)cc1
InChIInChI=1S/C29H30N4O3/c1-32(2)25-15-13-22(14-16-25)19-30-28(34)27-18-17-26(36-27)21-33(20-23-9-5-3-6-10-23)29(35)31-24-11-7-4-8-12-24/h3-18H,19-21H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyYHHXWDNQCXINCQ-UHFFFAOYSA-N
XLogP5.51
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide (CID 20963497) is 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide is CN(C)c1ccc(CNC(=O)c2ccc(CN(Cc3ccccc3)C(=O)Nc3ccccc3)o2)cc1.
What is the InChIKey of 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide?
The InChIKey is YHHXWDNQCXINCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-32(2)25-15-13-22(14-16-25)19-30-28(34)27-18-17-26(36-27)21-33(20-23-9-5-3-6-10-23)29(35)31-24-11-7-4-8-12-24/h3-18H,19-21H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide?
5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 20963497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).