1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone

C21H22N2O3 — CID 42532487

IUPAC1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)c3cc4ccccc4o3)C2)cc1
InChIInChI=1S/C21H22N2O3/c1-25-18-10-8-16(9-11-18)22-17-6-4-12-23(14-17)21(24)20-13-15-5-2-3-7-19(15)26-20/h2-3,5,7-11,13,17,22H,4,6,12,14H2,1H3/t17-/m1/s1
InChIKeyIUSMPYQORIFQJD-QGZVFWFLSA-N
MW350.42 g/mol
LogP4.16
Rot. Bonds4

About 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone

1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone (PubChem CID 42532487) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
PubChem CID42532487
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)c3cc4ccccc4o3)C2)cc1
InChIInChI=1S/C21H22N2O3/c1-25-18-10-8-16(9-11-18)22-17-6-4-12-23(14-17)21(24)20-13-15-5-2-3-7-19(15)26-20/h2-3,5,7-11,13,17,22H,4,6,12,14H2,1H3/t17-/m1/s1
InChIKeyIUSMPYQORIFQJD-QGZVFWFLSA-N
XLogP4.16
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxyanilino)piperidin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45204907
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
CID 80660959
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473746
2-[3-(3,4-dimethylanilino)piperidine-1-carbonyl]chromen-4-one
CID 45240420
1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016
N-[2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41136212
[4-(furan-2-yl)phenyl]-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25275365
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 95724781
1-benzofuran-2-yl-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56818112
(5-methoxy-1-benzofuran-2-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257503

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone (CID 42532487) is 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone is COc1ccc(N[C@@H]2CCCN(C(=O)c3cc4ccccc4o3)C2)cc1.
What is the InChIKey of 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone?
The InChIKey is IUSMPYQORIFQJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-18-10-8-16(9-11-18)22-17-6-4-12-23(14-17)21(24)20-13-15-5-2-3-7-19(15)26-20/h2-3,5,7-11,13,17,22H,4,6,12,14H2,1H3/t17-/m1/s1.
What are the key properties of 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone?
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone has a molecular weight of 350.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 42532487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).