N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide

C16H19ClN2O3 — CID 50982108

IUPACN-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=CCCN(Cc2cc3c(cc2Cl)OCO3)C1
InChIInChI=1S/C16H19ClN2O3/c1-11(20)18-7-12-3-2-4-19(8-12)9-13-5-15-16(6-14(13)17)22-10-21-15/h3,5-6H,2,4,7-10H2,1H3,(H,18,20)
InChIKeyMLBUKWZZOQJFRC-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.34
Rot. Bonds4

About N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide

N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide (PubChem CID 50982108) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
PubChem CID50982108
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC NameN-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=CCCN(Cc2cc3c(cc2Cl)OCO3)C1
InChIInChI=1S/C16H19ClN2O3/c1-11(20)18-7-12-3-2-4-19(8-12)9-13-5-15-16(6-14(13)17)22-10-21-15/h3,5-6H,2,4,7-10H2,1H3,(H,18,20)
InChIKeyMLBUKWZZOQJFRC-UHFFFAOYSA-N
XLogP2.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The IUPAC name of N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide (CID 50982108) is N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide is CC(=O)NCC1=CCCN(Cc2cc3c(cc2Cl)OCO3)C1.
What is the InChIKey of N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The InChIKey is MLBUKWZZOQJFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-11(20)18-7-12-3-2-4-19(8-12)9-13-5-15-16(6-14(13)17)22-10-21-15/h3,5-6H,2,4,7-10H2,1H3,(H,18,20).
What are the key properties of N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide has a molecular weight of 322.79 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 50982108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).