2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide

C20H30N4O4 — CID 52657691

IUPAC2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)NC1CCN(CC(=O)NC)CC1
InChIInChI=1S/C20H30N4O4/c1-3-24(12-16-14-27-17-6-4-5-7-18(17)28-16)20(26)22-15-8-10-23(11-9-15)13-19(25)21-2/h4-7,15-16H,3,8-14H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyZFASGSWCHFJUEL-INIZCTEOSA-N
MW390.48 g/mol
LogP1.07
Rot. Bonds6

About 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide

2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide (PubChem CID 52657691) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide
PubChem CID52657691
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)NC1CCN(CC(=O)NC)CC1
InChIInChI=1S/C20H30N4O4/c1-3-24(12-16-14-27-17-6-4-5-7-18(17)28-16)20(26)22-15-8-10-23(11-9-15)13-19(25)21-2/h4-7,15-16H,3,8-14H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyZFASGSWCHFJUEL-INIZCTEOSA-N
XLogP1.07
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide (CID 52657691) is 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide is CCN(C[C@H]1COc2ccccc2O1)C(=O)NC1CCN(CC(=O)NC)CC1.
What is the InChIKey of 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is ZFASGSWCHFJUEL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-3-24(12-16-14-27-17-6-4-5-7-18(17)28-16)20(26)22-15-8-10-23(11-9-15)13-19(25)21-2/h4-7,15-16H,3,8-14H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1.
What are the key properties of 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 390.48 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 52657691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).