(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide

C24H29N3O4 — CID 9357159

IUPAC(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-3-18-8-10-19(11-9-18)25-23(28)17(2)26-12-14-27(15-13-26)24(29)22-16-30-20-6-4-5-7-21(20)31-22/h4-11,17,22H,3,12-16H2,1-2H3,(H,25,28)/t17-,22-/m0/s1
InChIKeyHJNWGQJJNPYCCZ-JTSKRJEESA-N
MW423.51 g/mol
LogP2.56
Rot. Bonds5

About (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide

(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide (PubChem CID 9357159) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
PubChem CID9357159
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-3-18-8-10-19(11-9-18)25-23(28)17(2)26-12-14-27(15-13-26)24(29)22-16-30-20-6-4-5-7-21(20)31-22/h4-11,17,22H,3,12-16H2,1-2H3,(H,25,28)/t17-,22-/m0/s1
InChIKeyHJNWGQJJNPYCCZ-JTSKRJEESA-N
XLogP2.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 34897028
methyl N-[(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanoyl]carbamate
CID 8687776
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30924380
(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30720356
(2S)-N-(4-ethylphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]propanamide
CID 51544326
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 43012139
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 25481810
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 32712835
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655688
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
CID 167750852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide (CID 9357159) is (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@H](C)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide?
The InChIKey is HJNWGQJJNPYCCZ-JTSKRJEESA-N. The full InChI is InChI=1S/C24H29N3O4/c1-3-18-8-10-19(11-9-18)25-23(28)17(2)26-12-14-27(15-13-26)24(29)22-16-30-20-6-4-5-7-21(20)31-22/h4-11,17,22H,3,12-16H2,1-2H3,(H,25,28)/t17-,22-/m0/s1.
What are the key properties of (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide?
(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide has a molecular weight of 423.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 9357159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).