1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride

C19H27Cl2N3O2 — CID 119423293

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride
SMILESCc1nc(CCC(=O)N2CCC(CN)CC2)oc1-c1ccccc1.Cl.Cl
InChIInChI=1S/C19H25N3O2.2ClH/c1-14-19(16-5-3-2-4-6-16)24-17(21-14)7-8-18(23)22-11-9-15(13-20)10-12-22;;/h2-6,15H,7-13,20H2,1H3;2*1H
InChIKeySQZDOGGMYZXFHQ-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride

1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride (PubChem CID 119423293) has the molecular formula C19H27Cl2N3O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride
PubChem CID119423293
Molecular FormulaC19H27Cl2N3O2
Molecular Weight400.35 g/mol
Exact Mass399.15
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride
SMILESCc1nc(CCC(=O)N2CCC(CN)CC2)oc1-c1ccccc1.Cl.Cl
InChIInChI=1S/C19H25N3O2.2ClH/c1-14-19(16-5-3-2-4-6-16)24-17(21-14)7-8-18(23)22-11-9-15(13-20)10-12-22;;/h2-6,15H,7-13,20H2,1H3;2*1H
InChIKeySQZDOGGMYZXFHQ-UHFFFAOYSA-N
XLogP3.62
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride (CID 119423293) is 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride is Cc1nc(CCC(=O)N2CCC(CN)CC2)oc1-c1ccccc1.Cl.Cl.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride?
The InChIKey is SQZDOGGMYZXFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.2ClH/c1-14-19(16-5-3-2-4-6-16)24-17(21-14)7-8-18(23)22-11-9-15(13-20)10-12-22;;/h2-6,15H,7-13,20H2,1H3;2*1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride?
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride has a molecular weight of 400.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119423293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).