2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone

C19H29N3O3 — CID 128985159

IUPAC2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)CN2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H29N3O3/c1-25-18-11-17(15-23)22(13-18)19(24)14-21-9-7-20(8-10-21)12-16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3/t17-,18-/m0/s1
InChIKeyBFYVTPDAYPYADB-ROUUACIJSA-N
MW347.46 g/mol
LogP0.41
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone

2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone (PubChem CID 128985159) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
PubChem CID128985159
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)CN2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H29N3O3/c1-25-18-11-17(15-23)22(13-18)19(24)14-21-9-7-20(8-10-21)12-16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3/t17-,18-/m0/s1
InChIKeyBFYVTPDAYPYADB-ROUUACIJSA-N
XLogP0.41
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 167983390
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 128984922
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 128985487
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone
CID 124689394
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128989732
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116171
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 44768291
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984802
2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984906
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone (CID 128985159) is 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone is CO[C@H]1C[C@@H](CO)N(C(=O)CN2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is BFYVTPDAYPYADB-ROUUACIJSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-25-18-11-17(15-23)22(13-18)19(24)14-21-9-7-20(8-10-21)12-16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 347.46 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128985159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).