2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide

C24H25NO4 — CID 10620478

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide
SMILESC#CCN(C[C@@H]1CCCc2c(OC)cccc21)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25NO4/c1-3-12-25(24(26)14-17-10-11-22-23(13-17)29-16-28-22)15-18-6-4-8-20-19(18)7-5-9-21(20)27-2/h1,5,7,9-11,13,18H,4,6,8,12,14-16H2,2H3/t18-/m0/s1
InChIKeyMXXLFXOQTMRPOA-SFHVURJKSA-N
MW391.47 g/mol
LogP3.55
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide

2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide (PubChem CID 10620478) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide
PubChem CID10620478
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide
SMILESC#CCN(C[C@@H]1CCCc2c(OC)cccc21)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25NO4/c1-3-12-25(24(26)14-17-10-11-22-23(13-17)29-16-28-22)15-18-6-4-8-20-19(18)7-5-9-21(20)27-2/h1,5,7,9-11,13,18H,4,6,8,12,14-16H2,2H3/t18-/m0/s1
InChIKeyMXXLFXOQTMRPOA-SFHVURJKSA-N
XLogP3.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylacetamide
CID 11793080
(5R)-5-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 10545056
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one
CID 19098488
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 19098466
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 139884804
2-(2,3-dihydro-1H-inden-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine;methanesulfonic acid
CID 19098496
2-(3,4-dihydro-1H-isochromen-6-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098393
1-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 72942489
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 5047539
2-(3,4-dimethylphenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
CID 45262675
2-(1,3-benzoxazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098357
N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 19098557

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide (CID 10620478) is 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide is C#CCN(C[C@@H]1CCCc2c(OC)cccc21)C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide?
The InChIKey is MXXLFXOQTMRPOA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-12-25(24(26)14-17-10-11-22-23(13-17)29-16-28-22)15-18-6-4-8-20-19(18)7-5-9-21(20)27-2/h1,5,7,9-11,13,18H,4,6,8,12,14-16H2,2H3/t18-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide?
2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide has a molecular weight of 391.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 10620478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).