3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C18H22ClN3O2 — CID 119539972

IUPAC3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C18H22ClN3O2/c1-20-10-13-8-9-22(12-13)18(23)7-6-17-21-11-16(24-17)14-2-4-15(19)5-3-14/h2-5,11,13,20H,6-10,12H2,1H3
InChIKeySBXXHKJRTXFYBO-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.00
Rot. Bonds6

About 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119539972) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119539972
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C18H22ClN3O2/c1-20-10-13-8-9-22(12-13)18(23)7-6-17-21-11-16(24-17)14-2-4-15(19)5-3-14/h2-5,11,13,20H,6-10,12H2,1H3
InChIKeySBXXHKJRTXFYBO-UHFFFAOYSA-N
XLogP3.00
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119396415
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119484802
1-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888753
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119483167
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540119
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-methylmorpholin-4-yl]propan-1-one
CID 30176196
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46434985
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119543119
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120657241
2-[1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]acetic acid
CID 119178646
1-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55519464
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119539972) is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNCC1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SBXXHKJRTXFYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-20-10-13-8-9-22(12-13)18(23)7-6-17-21-11-16(24-17)14-2-4-15(19)5-3-14/h2-5,11,13,20H,6-10,12H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 347.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119539972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).