3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide

C21H29N3O4 — CID 56893110

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide
SMILESCN1CCN(C(=O)[C@H]2CC[C@@H](NC(=O)CCc3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-23-8-10-24(11-9-23)21(26)16-4-5-17(13-16)22-20(25)7-3-15-2-6-18-19(12-15)28-14-27-18/h2,6,12,16-17H,3-5,7-11,13-14H2,1H3,(H,22,25)/t16-,17+/m0/s1
InChIKeyKFCFWBAPWLUKBY-DLBZAZTESA-N
MW387.48 g/mol
LogP1.41
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide (PubChem CID 56893110) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide
PubChem CID56893110
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide
SMILESCN1CCN(C(=O)[C@H]2CC[C@@H](NC(=O)CCc3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-23-8-10-24(11-9-23)21(26)16-4-5-17(13-16)22-20(25)7-3-15-2-6-18-19(12-15)28-14-27-18/h2,6,12,16-17H,3-5,7-11,13-14H2,1H3,(H,22,25)/t16-,17+/m0/s1
InChIKeyKFCFWBAPWLUKBY-DLBZAZTESA-N
XLogP1.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 95196204
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
3-(1,3-benzodioxol-5-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)propanamide
CID 77087086
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide (CID 56893110) is 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide is CN1CCN(C(=O)[C@H]2CC[C@@H](NC(=O)CCc3ccc4c(c3)OCO4)C2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide?
The InChIKey is KFCFWBAPWLUKBY-DLBZAZTESA-N. The full InChI is InChI=1S/C21H29N3O4/c1-23-8-10-24(11-9-23)21(26)16-4-5-17(13-16)22-20(25)7-3-15-2-6-18-19(12-15)28-14-27-18/h2,6,12,16-17H,3-5,7-11,13-14H2,1H3,(H,22,25)/t16-,17+/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide has a molecular weight of 387.48 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide is sourced from PubChem (CID 56893110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).