N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide

C24H31N3O3 — CID 8596148

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1ccccc1CN1CCN(CC(=O)N(C)C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C24H31N3O3/c1-19-7-3-4-8-20(19)15-26-11-13-27(14-12-26)17-24(28)25(2)16-21-18-29-22-9-5-6-10-23(22)30-21/h3-10,21H,11-18H2,1-2H3/t21-/m0/s1
InChIKeyQYFJLVOFFHKYTD-NRFANRHFSA-N
MW409.53 g/mol
LogP2.41
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 8596148) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID8596148
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1ccccc1CN1CCN(CC(=O)N(C)C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C24H31N3O3/c1-19-7-3-4-8-20(19)15-26-11-13-27(14-12-26)17-24(28)25(2)16-21-18-29-22-9-5-6-10-23(22)30-21/h3-10,21H,11-18H2,1-2H3/t21-/m0/s1
InChIKeyQYFJLVOFFHKYTD-NRFANRHFSA-N
XLogP2.41
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8621539
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,5-trimethylfuran-3-carboxamide
CID 112792039
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 112792043
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
CID 112791992
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
CID 50969745

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide (CID 8596148) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide is Cc1ccccc1CN1CCN(CC(=O)N(C)C[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is QYFJLVOFFHKYTD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-19-7-3-4-8-20(19)15-26-11-13-27(14-12-26)17-24(28)25(2)16-21-18-29-22-9-5-6-10-23(22)30-21/h3-10,21H,11-18H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 409.53 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 8596148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).