5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide

C20H20ClN3O3 — CID 166635378

IUPAC5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-2-9-23-24-19(25)14-5-3-13(4-6-14)12-22-20(26)18-11-15-10-16(21)7-8-17(15)27-18/h3-8,10-11,23H,2,9,12H2,1H3,(H,22,26)(H,24,25)
InChIKeyNBRRUCHFMMREHL-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.66
Rot. Bonds7

About 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide

5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 166635378) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID166635378
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-2-9-23-24-19(25)14-5-3-13(4-6-14)12-22-20(26)18-11-15-10-16(21)7-8-17(15)27-18/h3-8,10-11,23H,2,9,12H2,1H3,(H,22,26)(H,24,25)
InChIKeyNBRRUCHFMMREHL-UHFFFAOYSA-N
XLogP3.66
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 2788390
5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 166627468
Hdac3-IN-8
CID 166628045
5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 166631314
5-methoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 166635500
5-fluoro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 166635529
5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 166636412
N-[(2-methoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 2469681
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 2526943
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzofuran-2-carboxamide
CID 2603934
5-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 16285053
N-(2-chlorobenzyl)-1-benzofuran-2-carboxamide
CID 753536

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 166635378) is 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is NBRRUCHFMMREHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-2-9-23-24-19(25)14-5-3-13(4-6-14)12-22-20(26)18-11-15-10-16(21)7-8-17(15)27-18/h3-8,10-11,23H,2,9,12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166635378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).