1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one

C17H22N6O — CID 126775421

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one
SMILESCNCC1CCN(C(=O)C(=Cc2ccccc2)n2nnnc2C)C1
InChIInChI=1S/C17H22N6O/c1-13-19-20-21-23(13)16(10-14-6-4-3-5-7-14)17(24)22-9-8-15(12-22)11-18-2/h3-7,10,15,18H,8-9,11-12H2,1-2H3
InChIKeyWJFGACJRVSCFHJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.05
Rot. Bonds5

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 126775421) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID126775421
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one
SMILESCNCC1CCN(C(=O)C(=Cc2ccccc2)n2nnnc2C)C1
InChIInChI=1S/C17H22N6O/c1-13-19-20-21-23(13)16(10-14-6-4-3-5-7-14)17(24)22-9-8-15(12-22)11-18-2/h3-7,10,15,18H,8-9,11-12H2,1-2H3
InChIKeyWJFGACJRVSCFHJ-UHFFFAOYSA-N
XLogP1.05
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7832344
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 119540826
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119540436
(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 78838813
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 119541574
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 119541380
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 119540836

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one (CID 126775421) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one is CNCC1CCN(C(=O)C(=Cc2ccccc2)n2nnnc2C)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is WJFGACJRVSCFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-13-19-20-21-23(13)16(10-14-6-4-3-5-7-14)17(24)22-9-8-15(12-22)11-18-2/h3-7,10,15,18H,8-9,11-12H2,1-2H3.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 326.40 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 126775421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).