1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone

C19H28N4O2 — CID 120759232

IUPAC1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C19H28N4O2/c1-15(24)22-7-9-23(10-8-22)19(25)14-21-12-17(11-20)18(13-21)16-5-3-2-4-6-16/h2-6,17-18H,7-14,20H2,1H3/t17-,18+/m1/s1
InChIKeyXYDKJRUEFMMWKH-MSOLQXFVSA-N
MW344.46 g/mol
LogP0.35
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone (PubChem CID 120759232) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
PubChem CID120759232
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C19H28N4O2/c1-15(24)22-7-9-23(10-8-22)19(25)14-21-12-17(11-20)18(13-21)16-5-3-2-4-6-16/h2-6,17-18H,7-14,20H2,1H3/t17-,18+/m1/s1
InChIKeyXYDKJRUEFMMWKH-MSOLQXFVSA-N
XLogP0.35
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 120760030
N-(1-acetylpiperidin-4-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetamide
CID 120758617
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetyl]piperidine-3-carboxamide
CID 120758703
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 120759230
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120741782
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide;hydrochloride
CID 120759684
3-(1-acetylpiperidin-4-yl)-1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120745080
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 120760035
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclopropylmethyl)-N-methylacetamide;hydrochloride
CID 120760082

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone (CID 120759232) is 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone is CC(=O)N1CCN(C(=O)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is XYDKJRUEFMMWKH-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-15(24)22-7-9-23(10-8-22)19(25)14-21-12-17(11-20)18(13-21)16-5-3-2-4-6-16/h2-6,17-18H,7-14,20H2,1H3/t17-,18+/m1/s1.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 120759232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).