3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride

C19H30ClN3O3S — CID 120911131

IUPAC3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCSc1cc2c(cc1CN1CCCCC1CNC(=O)CCN)OCCO2.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-26-18-11-17-16(24-8-9-25-17)10-14(18)13-22-7-3-2-4-15(22)12-21-19(23)5-6-20;/h10-11,15H,2-9,12-13,20H2,1H3,(H,21,23);1H
InChIKeyOHIVMBUIOOPWSI-UHFFFAOYSA-N
MW415.99 g/mol
LogP2.42
Rot. Bonds7

About 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120911131) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120911131
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCSc1cc2c(cc1CN1CCCCC1CNC(=O)CCN)OCCO2.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-26-18-11-17-16(24-8-9-25-17)10-14(18)13-22-7-3-2-4-15(22)12-21-19(23)5-6-20;/h10-11,15H,2-9,12-13,20H2,1H3,(H,21,23);1H
InChIKeyOHIVMBUIOOPWSI-UHFFFAOYSA-N
XLogP2.42
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride with MolForge

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Related Compounds

3-amino-N-[[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581300
3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911091
3-amino-N-[[1-[(2-bromophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581348
3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581429
3-amino-N-[[1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911553
3-amino-N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910902
3-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911439
3-amino-N-[[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methyl]propanamide
CID 120911502
3-amino-N-[[1-(2-phenylpropyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910963
3-amino-N-[[1-[(3-hydroxy-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911276
3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581253
3-amino-N-[[1-(thiadiazol-4-ylmethyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911161

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120911131) is 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is CSc1cc2c(cc1CN1CCCCC1CNC(=O)CCN)OCCO2.Cl.
What is the InChIKey of 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is OHIVMBUIOOPWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c1-26-18-11-17-16(24-8-9-25-17)10-14(18)13-22-7-3-2-4-15(22)12-21-19(23)5-6-20;/h10-11,15H,2-9,12-13,20H2,1H3,(H,21,23);1H.
What are the key properties of 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120911131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).