N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide

C26H37N3O4 — CID 42842561

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(C1CCCC1)N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C26H37N3O4/c30-25(27-17-19-10-11-22-23(16-19)33-18-32-22)24(20-6-4-5-7-20)28-12-14-29(15-13-28)26(31)21-8-2-1-3-9-21/h10-11,16,20-21,24H,1-9,12-15,17-18H2,(H,27,30)
InChIKeyNGLQYMFUSIPPII-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.31
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide (PubChem CID 42842561) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
PubChem CID42842561
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(C1CCCC1)N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C26H37N3O4/c30-25(27-17-19-10-11-22-23(16-19)33-18-32-22)24(20-6-4-5-7-20)28-12-14-29(15-13-28)26(31)21-8-2-1-3-9-21/h10-11,16,20-21,24H,1-9,12-15,17-18H2,(H,27,30)
InChIKeyNGLQYMFUSIPPII-UHFFFAOYSA-N
XLogP3.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 42842553
(2R)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-cyclopentyl-N-(pyridin-3-ylmethyl)acetamide
CID 93209658
2-cyclopentyl-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46024445
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylacetamide
CID 51271886
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
CID 24716536
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595
(2S)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
CID 93210191
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide (CID 42842561) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide is O=C(NCc1ccc2c(c1)OCO2)C(C1CCCC1)N1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide?
The InChIKey is NGLQYMFUSIPPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c30-25(27-17-19-10-11-22-23(16-19)33-18-32-22)24(20-6-4-5-7-20)28-12-14-29(15-13-28)26(31)21-8-2-1-3-9-21/h10-11,16,20-21,24H,1-9,12-15,17-18H2,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide has a molecular weight of 455.60 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide is sourced from PubChem (CID 42842561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).