2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide

C22H29N3O4 — CID 46024558

IUPAC2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(C1CCCC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H29N3O4/c1-2-9-23-21(26)20(16-5-3-4-6-16)24-10-12-25(13-11-24)22(27)17-7-8-18-19(14-17)29-15-28-18/h2,7-8,14,16,20H,1,3-6,9-13,15H2,(H,23,26)
InChIKeyKFCBEKGMVLTBSL-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide (PubChem CID 46024558) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
PubChem CID46024558
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(C1CCCC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H29N3O4/c1-2-9-23-21(26)20(16-5-3-4-6-16)24-10-12-25(13-11-24)22(27)17-7-8-18-19(14-17)29-15-28-18/h2,7-8,14,16,20H,1,3-6,9-13,15H2,(H,23,26)
InChIKeyKFCBEKGMVLTBSL-UHFFFAOYSA-N
XLogP2.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-butan-2-yl-2-cyclopentylacetamide
CID 42842485
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 42842553
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93222108
(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 93222100
N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 46027619
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
CID 46024550
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 42842561
(2S)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
CID 93210191
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
CID 24716536
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93222109
N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198695
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide (CID 46024558) is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide is C=CCNC(=O)C(C1CCCC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide?
The InChIKey is KFCBEKGMVLTBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-2-9-23-21(26)20(16-5-3-4-6-16)24-10-12-25(13-11-24)22(27)17-7-8-18-19(14-17)29-15-28-18/h2,7-8,14,16,20H,1,3-6,9-13,15H2,(H,23,26).
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide?
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide has a molecular weight of 399.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide is sourced from PubChem (CID 46024558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).