1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one

C21H24BClN2O3 — CID 146075433

IUPAC1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one
SMILESO=C(CCc1cccc2c1B(O)OC2)N1CCC(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24BClN2O3/c23-17-5-7-18(8-6-17)24-19-10-12-25(13-11-19)20(26)9-4-15-2-1-3-16-14-28-22(27)21(15)16/h1-3,5-8,19,24,27H,4,9-14H2
InChIKeyBGIWSQBRVNCDCM-UHFFFAOYSA-N
MW398.70 g/mol
LogP2.59
Rot. Bonds5

About 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one

1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one (PubChem CID 146075433) has the molecular formula C21H24BClN2O3 and a molecular weight of 398.70 g/mol. Its IUPAC name is 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one
PubChem CID146075433
Molecular FormulaC21H24BClN2O3
Molecular Weight398.70 g/mol
Exact Mass398.16
IUPAC Name1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one
SMILESO=C(CCc1cccc2c1B(O)OC2)N1CCC(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24BClN2O3/c23-17-5-7-18(8-6-17)24-19-10-12-25(13-11-19)20(26)9-4-15-2-1-3-16-14-28-22(27)21(15)16/h1-3,5-8,19,24,27H,4,9-14H2
InChIKeyBGIWSQBRVNCDCM-UHFFFAOYSA-N
XLogP2.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.70
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile
CID 139014800
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
3-(2,3-difluorophenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560045
1-(3-anilinopyrrolidin-1-yl)-3-(4-chlorophenoxy)propan-1-one
CID 56533520
4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70645076
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-2-thiophen-2-ylacetamide
CID 108554273
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]furan-2-carboxamide
CID 108550086
3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 120613445
N-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822692
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46485063
1-[4-(4-fluoro-3-methylanilino)piperidin-1-yl]ethanone
CID 62810559

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one?
The IUPAC name of 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one (CID 146075433) is 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one is O=C(CCc1cccc2c1B(O)OC2)N1CCC(Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one?
The InChIKey is BGIWSQBRVNCDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BClN2O3/c23-17-5-7-18(8-6-17)24-19-10-12-25(13-11-19)20(26)9-4-15-2-1-3-16-14-28-22(27)21(15)16/h1-3,5-8,19,24,27H,4,9-14H2.
What are the key properties of 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one?
1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one has a molecular weight of 398.70 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one is sourced from PubChem (CID 146075433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).