N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide

C26H30N4O6 — CID 42842553

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H30N4O6/c31-25(27-16-18-5-10-22-23(15-18)36-17-35-22)24(19-3-1-2-4-19)28-11-13-29(14-12-28)26(32)20-6-8-21(9-7-20)30(33)34/h5-10,15,19,24H,1-4,11-14,16-17H2,(H,27,31)
InChIKeyNGWUXQIHHIYTSX-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.96
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide (PubChem CID 42842553) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
PubChem CID42842553
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H30N4O6/c31-25(27-16-18-5-10-22-23(15-18)36-17-35-22)24(19-3-1-2-4-19)28-11-13-29(14-12-28)26(32)20-6-8-21(9-7-20)30(33)34/h5-10,15,19,24H,1-4,11-14,16-17H2,(H,27,31)
InChIKeyNGWUXQIHHIYTSX-UHFFFAOYSA-N
XLogP2.96
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 42842561
(2S)-2-cyclopentyl-N-(3-methylbutyl)-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 93210129
(2S)-2-cyclopentyl-N-methyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 93211013
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
CID 46024558
(2R)-2-cyclopentyl-N-[(2R)-2-methylbutyl]-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 93210016
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-butan-2-yl-2-cyclopentylacetamide
CID 42842485
1-(4-acetylpiperazin-1-yl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 46024051
(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 93222100
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93222108
N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 46027619
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide (CID 42842553) is N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide is O=C(NCc1ccc2c(c1)OCO2)C(C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide?
The InChIKey is NGWUXQIHHIYTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c31-25(27-16-18-5-10-22-23(15-18)36-17-35-22)24(19-3-1-2-4-19)28-11-13-29(14-12-28)26(32)20-6-8-21(9-7-20)30(33)34/h5-10,15,19,24H,1-4,11-14,16-17H2,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide has a molecular weight of 494.55 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 42842553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).