4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide

C22H31N3O5 — CID 142811772

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide
SMILESO=C(CC(CC1CCCC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)NO
InChIInChI=1S/C22H31N3O5/c26-21(23-28)13-18(11-16-3-1-2-4-16)22(27)25-9-7-24(8-10-25)14-17-5-6-19-20(12-17)30-15-29-19/h5-6,12,16,18,28H,1-4,7-11,13-15H2,(H,23,26)
InChIKeyINLHPRDKVMHYFA-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.15
Rot. Bonds7

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide (PubChem CID 142811772) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide
PubChem CID142811772
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide
SMILESO=C(CC(CC1CCCC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)NO
InChIInChI=1S/C22H31N3O5/c26-21(23-28)13-18(11-16-3-1-2-4-16)22(27)25-9-7-24(8-10-25)14-17-5-6-19-20(12-17)30-15-29-19/h5-6,12,16,18,28H,1-4,7-11,13-15H2,(H,23,26)
InChIKeyINLHPRDKVMHYFA-UHFFFAOYSA-N
XLogP2.15
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide with MolForge

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Related Compounds

2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine
CID 167946076
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
4-(1,3-benzodioxol-5-ylmethyl)-N-[(E)-2-(4-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108907477
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 17413435
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 30639729

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide (CID 142811772) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide is O=C(CC(CC1CCCC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)NO.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide?
The InChIKey is INLHPRDKVMHYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c26-21(23-28)13-18(11-16-3-1-2-4-16)22(27)25-9-7-24(8-10-25)14-17-5-6-19-20(12-17)30-15-29-19/h5-6,12,16,18,28H,1-4,7-11,13-15H2,(H,23,26).
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide has a molecular weight of 417.51 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(cyclopentylmethyl)-N-hydroxy-4-oxobutanamide is sourced from PubChem (CID 142811772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).