(3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one

C21H34N4O — CID 124694201

IUPAC(3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESC[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)C[C@@H](N)c2ccccc2)CC1
InChIInChI=1S/C21H34N4O/c1-17-8-9-18(2)25(17)15-12-23-10-13-24(14-11-23)21(26)16-20(22)19-6-4-3-5-7-19/h3-7,17-18,20H,8-16,22H2,1-2H3/t17-,18+,20-/m1/s1
InChIKeyODSKVVCBQSVGLX-WSTZPKSXSA-N
MW358.53 g/mol
LogP2.09
Rot. Bonds6

About (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one

(3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 124694201) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID124694201
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name(3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESC[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)C[C@@H](N)c2ccccc2)CC1
InChIInChI=1S/C21H34N4O/c1-17-8-9-18(2)25(17)15-12-23-10-13-24(14-11-23)21(26)16-20(22)19-6-4-3-5-7-19/h3-7,17-18,20H,8-16,22H2,1-2H3/t17-,18+,20-/m1/s1
InChIKeyODSKVVCBQSVGLX-WSTZPKSXSA-N
XLogP2.09
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119952990
3-amino-1-[4-(2-methoxyacetyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949477
3-amino-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952905
4-(3-amino-3-phenylpropanoyl)piperazine-1-sulfonamide
CID 61041324
3-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 119953755
(2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one
CID 124603762
3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119952742
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 62941753
3-amino-3-phenyl-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63633887
3-amino-1-(4-benzoylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119949267
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 124694201) is (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one is C[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)C[C@@H](N)c2ccccc2)CC1.
What is the InChIKey of (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is ODSKVVCBQSVGLX-WSTZPKSXSA-N. The full InChI is InChI=1S/C21H34N4O/c1-17-8-9-18(2)25(17)15-12-23-10-13-24(14-11-23)21(26)16-20(22)19-6-4-3-5-7-19/h3-7,17-18,20H,8-16,22H2,1-2H3/t17-,18+,20-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one?
(3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 358.53 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 124694201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).