3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one

C18H28N4O — CID 126813279

IUPAC3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one
SMILESCN(CCC(=O)N1CCN(C2CCNC2)CC1)c1ccccc1
InChIInChI=1S/C18H28N4O/c1-20(16-5-3-2-4-6-16)10-8-18(23)22-13-11-21(12-14-22)17-7-9-19-15-17/h2-6,17,19H,7-15H2,1H3
InChIKeyGXKUQSZZSSIZRG-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.02
Rot. Bonds5

About 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one

3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one (PubChem CID 126813279) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one
PubChem CID126813279
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one
SMILESCN(CCC(=O)N1CCN(C2CCNC2)CC1)c1ccccc1
InChIInChI=1S/C18H28N4O/c1-20(16-5-3-2-4-6-16)10-8-18(23)22-13-11-21(12-14-22)17-7-9-19-15-17/h2-6,17,19H,7-15H2,1H3
InChIKeyGXKUQSZZSSIZRG-UHFFFAOYSA-N
XLogP1.02
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-methylanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017255
2,2-diphenyl-1-(4-pyrrolidin-3-ylpiperazin-1-yl)ethanone
CID 155948017
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one
CID 141371316
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
N-(1-benzylpiperidin-4-yl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide;dihydrochloride
CID 154904810
N-[3-(N-methylanilino)propyl]pyrrolidine-3-carboxamide
CID 63005380
2-piperazin-1-yl-1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 170084161
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-phenylacetamide
CID 113123354
3-[cyclopentyl(methyl)amino]-1-piperazin-1-ylpropan-1-one
CID 62543081
N-methyl-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-N-phenylacetamide
CID 119915329
(2R)-N-methyl-4-[4-(N-methylanilino)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124948534

Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one (CID 126813279) is 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one is CN(CCC(=O)N1CCN(C2CCNC2)CC1)c1ccccc1.
What is the InChIKey of 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one?
The InChIKey is GXKUQSZZSSIZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-20(16-5-3-2-4-6-16)10-8-18(23)22-13-11-21(12-14-22)17-7-9-19-15-17/h2-6,17,19H,7-15H2,1H3.
What are the key properties of 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one?
3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one has a molecular weight of 316.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-1-(4-pyrrolidin-3-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 126813279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).