[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid

C19H24ClN3O4 — CID 143151156

IUPAC[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
SMILESCc1cc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)no1.O=CO
InChIInChI=1S/C18H22ClN3O2.CH2O2/c1-12-9-17(21-24-12)18(23)22-7-5-14(6-8-22)16(20)11-13-3-2-4-15(19)10-13;2-1-3/h2-4,9-10,14,16H,5-8,11,20H2,1H3;1H,(H,2,3)
InChIKeyRZIMXMOBXGIMJJ-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.76
Rot. Bonds4

About [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid

[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid (PubChem CID 143151156) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
PubChem CID143151156
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
SMILESCc1cc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)no1.O=CO
InChIInChI=1S/C18H22ClN3O2.CH2O2/c1-12-9-17(21-24-12)18(23)22-7-5-14(6-8-22)16(20)11-13-3-2-4-15(19)10-13;2-1-3/h2-4,9-10,14,16H,5-8,11,20H2,1H3;1H,(H,2,3)
InChIKeyRZIMXMOBXGIMJJ-UHFFFAOYSA-N
XLogP2.76
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid
CID 161030280
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid
CID 143151185
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 59009387
(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
[4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 106839138
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone;formic acid
CID 159220509
2-(3-chlorophenyl)-1-cyclopentylethanamine
CID 60818439
3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
(4-aminopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 72716281
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
(4-bromopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 80662471

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid (CID 143151156) is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid.
What is the SMILES notation for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The canonical SMILES for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid is Cc1cc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)no1.O=CO.
What is the InChIKey of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The InChIKey is RZIMXMOBXGIMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.CH2O2/c1-12-9-17(21-24-12)18(23)22-7-5-14(6-8-22)16(20)11-13-3-2-4-15(19)10-13;2-1-3/h2-4,9-10,14,16H,5-8,11,20H2,1H3;1H,(H,2,3).
What are the key properties of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid has a molecular weight of 393.87 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid is sourced from PubChem (CID 143151156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).