1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C20H23BrN2O4 — CID 53117062

IUPAC1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(C(=O)c3ccc(Br)o3)C2)c1
InChIInChI=1S/C20H23BrN2O4/c1-20(19(25)22-12-14-5-3-6-15(11-14)26-2)9-4-10-23(13-20)18(24)16-7-8-17(21)27-16/h3,5-8,11H,4,9-10,12-13H2,1-2H3,(H,22,25)
InChIKeySBFNHQPSSRLVKZ-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.61
Rot. Bonds5

About 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53117062) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53117062
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(C(=O)c3ccc(Br)o3)C2)c1
InChIInChI=1S/C20H23BrN2O4/c1-20(19(25)22-12-14-5-3-6-15(11-14)26-2)9-4-10-23(13-20)18(24)16-7-8-17(21)27-16/h3,5-8,11H,4,9-10,12-13H2,1-2H3,(H,22,25)
InChIKeySBFNHQPSSRLVKZ-UHFFFAOYSA-N
XLogP3.61
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-chlorobenzoyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087455
(3R)-1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087420
1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117073
3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-(oxolan-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 53011193
N-[(3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 53117074
(3R)-3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 95087786
(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087413
1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117070
1-(3-methoxybenzoyl)-3-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53117125
(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 95087458
3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-(2-methylphenyl)piperidine-1,3-dicarboxamide
CID 53117270
(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087445

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53117062) is 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1cccc(CNC(=O)C2(C)CCCN(C(=O)c3ccc(Br)o3)C2)c1.
What is the InChIKey of 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is SBFNHQPSSRLVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-20(19(25)22-12-14-5-3-6-15(11-14)26-2)9-4-10-23(13-20)18(24)16-7-8-17(21)27-16/h3,5-8,11H,4,9-10,12-13H2,1-2H3,(H,22,25).
What are the key properties of 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 435.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53117062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).