3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C21H24Cl3N3O2 — CID 119953251

IUPAC3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1)c1ccccc1
InChIInChI=1S/C21H22ClN3O2.2ClH/c22-16-6-7-19-18(12-16)24-21(27-19)15-8-10-25(11-9-15)20(26)13-17(23)14-4-2-1-3-5-14;;/h1-7,12,15,17H,8-11,13,23H2;2*1H
InChIKeyBOPFYOOXGXBGEI-UHFFFAOYSA-N
MW456.80 g/mol
LogP5.12
Rot. Bonds4

About 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride

3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119953251) has the molecular formula C21H24Cl3N3O2 and a molecular weight of 456.80 g/mol. Its IUPAC name is 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119953251
Molecular FormulaC21H24Cl3N3O2
Molecular Weight456.80 g/mol
Exact Mass455.09
IUPAC Name3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1)c1ccccc1
InChIInChI=1S/C21H22ClN3O2.2ClH/c22-16-6-7-19-18(12-16)24-21(27-19)15-8-10-25(11-9-15)20(26)13-17(23)14-4-2-1-3-5-14;;/h1-7,12,15,17H,8-11,13,23H2;2*1H
InChIKeyBOPFYOOXGXBGEI-UHFFFAOYSA-N
XLogP5.12
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride with MolForge

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Related Compounds

4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120564823
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 55766693
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55767021
[(1S,2R)-2-aminocyclopentyl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 124699476
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119856661
4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 68668157
2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798570
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119953251) is 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride is Cl.Cl.NC(CC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1)c1ccccc1.
What is the InChIKey of 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is BOPFYOOXGXBGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2.2ClH/c22-16-6-7-19-18(12-16)24-21(27-19)15-8-10-25(11-9-15)20(26)13-17(23)14-4-2-1-3-5-14;;/h1-7,12,15,17H,8-11,13,23H2;2*1H.
What are the key properties of 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 456.80 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119953251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).