(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide

C23H29N3O4 — CID 9444487

IUPAC(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29N3O4/c1-3-28-20-7-5-4-6-19(20)24-23(27)17(2)26-12-10-25(11-13-26)15-18-8-9-21-22(14-18)30-16-29-21/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyOPUHTRDYVQZYDW-KRWDZBQOSA-N
MW411.50 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 9444487) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
PubChem CID9444487
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29N3O4/c1-3-28-20-7-5-4-6-19(20)24-23(27)17(2)26-12-10-25(11-13-26)15-18-8-9-21-22(14-18)30-16-29-21/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyOPUHTRDYVQZYDW-KRWDZBQOSA-N
XLogP2.96
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8531315
N-(2-ethoxyphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propanamide
CID 55432413
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 46631106
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8721291
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 42883794
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531278
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8546843
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46663177
N-(2-chlorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470341
N-(2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 75810083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide (CID 9444487) is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is OPUHTRDYVQZYDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-28-20-7-5-4-6-19(20)24-23(27)17(2)26-12-10-25(11-13-26)15-18-8-9-21-22(14-18)30-16-29-21/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide?
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 411.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 9444487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).