(2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone

C18H28N4O — CID 99852464

IUPAC(2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN1CCN([C@@H]2CCN(C(=O)[C@@H](N)c3ccccc3)C2)CC1
InChIInChI=1S/C18H28N4O/c1-2-20-10-12-21(13-11-20)16-8-9-22(14-16)18(23)17(19)15-6-4-3-5-7-15/h3-7,16-17H,2,8-14,19H2,1H3/t16-,17+/m1/s1
InChIKeyADFRPVMCGVUQIV-SJORKVTESA-N
MW316.45 g/mol
LogP0.92
Rot. Bonds4

About (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone

(2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 99852464) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID99852464
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN1CCN([C@@H]2CCN(C(=O)[C@@H](N)c3ccccc3)C2)CC1
InChIInChI=1S/C18H28N4O/c1-2-20-10-12-21(13-11-20)16-8-9-22(14-16)18(23)17(19)15-6-4-3-5-7-15/h3-7,16-17H,2,8-14,19H2,1H3/t16-,17+/m1/s1
InChIKeyADFRPVMCGVUQIV-SJORKVTESA-N
XLogP0.92
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

(2R)-2-amino-2-phenyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63166896
2-amino-2-phenyl-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119858252
2-amino-2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119843387
2-amino-1-(3,4-dimethylpiperidin-1-yl)-2-phenylethanone
CID 86784489
2-amino-1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone
CID 119887445
2-amino-1-(3-ethylpiperidin-1-yl)-2-phenylethanone
CID 43584547
2-amino-2-phenyl-1-(4-phenylpiperidin-1-yl)ethanone
CID 119278410
2-amino-2-phenyl-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119892520
(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119290269
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147
N-[1-[(2R)-2-amino-2-phenylacetyl]piperidin-4-yl]propanamide
CID 61163953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone (CID 99852464) is (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone is CCN1CCN([C@@H]2CCN(C(=O)[C@@H](N)c3ccccc3)C2)CC1.
What is the InChIKey of (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ADFRPVMCGVUQIV-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-20-10-12-21(13-11-20)16-8-9-22(14-16)18(23)17(19)15-6-4-3-5-7-15/h3-7,16-17H,2,8-14,19H2,1H3/t16-,17+/m1/s1.
What are the key properties of (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone?
(2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 316.45 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 99852464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).