1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C21H22ClN3O3 — CID 169138205

IUPAC1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESNC(=O)c1ccc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C21H22ClN3O3/c22-15-5-6-16-17(11-15)21(28-18(16)20(24)27)7-9-25(10-8-21)12-13-1-3-14(4-2-13)19(23)26/h1-6,11,18H,7-10,12H2,(H2,23,26)(H2,24,27)
InChIKeyYMCDCSPHPJMRAI-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.49
Rot. Bonds4

About 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 169138205) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID169138205
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESNC(=O)c1ccc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C21H22ClN3O3/c22-15-5-6-16-17(11-15)21(28-18(16)20(24)27)7-9-25(10-8-21)12-13-1-3-14(4-2-13)19(23)26/h1-6,11,18H,7-10,12H2,(H2,23,26)(H2,24,27)
InChIKeyYMCDCSPHPJMRAI-UHFFFAOYSA-N
XLogP2.49
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-1'-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137889
5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 170107957
5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138287
5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170107956
5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170113226
1-[(4-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126776
1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137976
4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 34704521
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
4-chloro(13C)benzamide
CID 175798194

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 169138205) is 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is NC(=O)c1ccc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(Cl)cc23)cc1.
What is the InChIKey of 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is YMCDCSPHPJMRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-15-5-6-16-17(11-15)21(28-18(16)20(24)27)7-9-25(10-8-21)12-13-1-3-14(4-2-13)19(23)26/h1-6,11,18H,7-10,12H2,(H2,23,26)(H2,24,27).
What are the key properties of 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 169138205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).