3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one

C15H28N4O2 — CID 120503693

IUPAC3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
SMILESCC(N)C(C)C(=O)N1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C15H28N4O2/c1-12(13(2)16)15(21)19-9-7-18(8-10-19)14(20)11-17-5-3-4-6-17/h12-13H,3-11,16H2,1-2H3
InChIKeyKECHHPURGIUMHY-UHFFFAOYSA-N
MW296.41 g/mol
LogP-0.26
Rot. Bonds4

About 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one

3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one (PubChem CID 120503693) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
PubChem CID120503693
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
SMILESCC(N)C(C)C(=O)N1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C15H28N4O2/c1-12(13(2)16)15(21)19-9-7-18(8-10-19)14(20)11-17-5-3-4-6-17/h12-13H,3-11,16H2,1-2H3
InChIKeyKECHHPURGIUMHY-UHFFFAOYSA-N
XLogP-0.26
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502642
3-amino-2-methyl-3-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 119876007
(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833980
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 120502572
3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119844153
2-amino-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethanone
CID 119876027
3-amino-1-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120503691
(2R)-2-amino-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 119840052
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
oxalic acid;2-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]ethanone
CID 171669466

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one (CID 120503693) is 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one is CC(N)C(C)C(=O)N1CCN(C(=O)CN2CCCC2)CC1.
What is the InChIKey of 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one?
The InChIKey is KECHHPURGIUMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-12(13(2)16)15(21)19-9-7-18(8-10-19)14(20)11-17-5-3-4-6-17/h12-13H,3-11,16H2,1-2H3.
What are the key properties of 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one?
3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one has a molecular weight of 296.41 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 120503693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).