1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

C18H25Cl2N3O2 — CID 119630842

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCCC3CN)o2)cc1.Cl.Cl
InChIInChI=1S/C18H23N3O2.2ClH/c1-13-4-6-14(7-5-13)16-12-20-17(23-16)8-9-18(22)21-10-2-3-15(21)11-19;;/h4-7,12,15H,2-3,8-11,19H2,1H3;2*1H
InChIKeyKBNSMIGJORXALE-UHFFFAOYSA-N
MW386.32 g/mol
LogP3.38
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (PubChem CID 119630842) has the molecular formula C18H25Cl2N3O2 and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
PubChem CID119630842
Molecular FormulaC18H25Cl2N3O2
Molecular Weight386.32 g/mol
Exact Mass385.13
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCCC3CN)o2)cc1.Cl.Cl
InChIInChI=1S/C18H23N3O2.2ClH/c1-13-4-6-14(7-5-13)16-12-20-17(23-16)8-9-18(22)21-10-2-3-15(21)11-19;;/h4-7,12,15H,2-3,8-11,19H2,1H3;2*1H
InChIKeyKBNSMIGJORXALE-UHFFFAOYSA-N
XLogP3.38
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119632342
1-(2-benzylpyrrolidin-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 24688231
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119466551
(2S)-2-[(2R)-1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 97251422
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800394
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119466552
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119435741
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119467216
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 55497144
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 55889332
1-(3-methylmorpholin-4-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 56811973
(2S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365584

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (CID 119630842) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is Cc1ccc(-c2cnc(CCC(=O)N3CCCC3CN)o2)cc1.Cl.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?
The InChIKey is KBNSMIGJORXALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.2ClH/c1-13-4-6-14(7-5-13)16-12-20-17(23-16)8-9-18(22)21-10-2-3-15(21)11-19;;/h4-7,12,15H,2-3,8-11,19H2,1H3;2*1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride has a molecular weight of 386.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119630842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).