(2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide

C22H25N3O3 — CID 97284530

IUPAC(2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide
SMILESO=C1CCc2cc(NC(=O)N3CCN(Cc4ccccc4)C[C@@H]3CO)ccc21
InChIInChI=1S/C22H25N3O3/c26-15-19-14-24(13-16-4-2-1-3-5-16)10-11-25(19)22(28)23-18-7-8-20-17(12-18)6-9-21(20)27/h1-5,7-8,12,19,26H,6,9-11,13-15H2,(H,23,28)/t19-/m1/s1
InChIKeyWQNZTIOFKCFALK-LJQANCHMSA-N
MW379.46 g/mol
LogP2.53
Rot. Bonds4

About (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide

(2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide (PubChem CID 97284530) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide
PubChem CID97284530
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide
SMILESO=C1CCc2cc(NC(=O)N3CCN(Cc4ccccc4)C[C@@H]3CO)ccc21
InChIInChI=1S/C22H25N3O3/c26-15-19-14-24(13-16-4-2-1-3-5-16)10-11-25(19)22(28)23-18-7-8-20-17(12-18)6-9-21(20)27/h1-5,7-8,12,19,26H,6,9-11,13-15H2,(H,23,28)/t19-/m1/s1
InChIKeyWQNZTIOFKCFALK-LJQANCHMSA-N
XLogP2.53
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800
3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
CID 97153532
(2R)-4-benzyl-N-[3-(ethoxymethyl)phenyl]-2-methylpiperazine-1-carboxamide
CID 166231411
[(2S)-1-amino-4-benzylpiperazin-2-yl]methanol
CID 71157233
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
CID 127350004
4-benzyl-2-ethyl-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
CID 71992455
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
[(2R)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96575441
[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96575442
1-benzyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidine-4-carboxamide
CID 70048298
(2S)-4-benzyl-2-methyl-N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]piperazine-1-carboxamide
CID 95788889
4-benzyl-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)piperazine-1-carboxamide
CID 166394818

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide?
The IUPAC name of (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide (CID 97284530) is (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide is O=C1CCc2cc(NC(=O)N3CCN(Cc4ccccc4)C[C@@H]3CO)ccc21.
What is the InChIKey of (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide?
The InChIKey is WQNZTIOFKCFALK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-15-19-14-24(13-16-4-2-1-3-5-16)10-11-25(19)22(28)23-18-7-8-20-17(12-18)6-9-21(20)27/h1-5,7-8,12,19,26H,6,9-11,13-15H2,(H,23,28)/t19-/m1/s1.
What are the key properties of (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide?
(2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 97284530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).