2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide

C22H27ClN2O3 — CID 8637387

IUPAC2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
SMILESCC(C)[C@@H](NC(=O)CN[C@H](C)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27ClN2O3/c1-14(2)22(17-6-9-19-20(12-17)28-11-10-27-19)25-21(26)13-24-15(3)16-4-7-18(23)8-5-16/h4-9,12,14-15,22,24H,10-11,13H2,1-3H3,(H,25,26)/t15-,22-/m1/s1
InChIKeyNMGASTMNMWXYTF-IVZQSRNASA-N
MW402.92 g/mol
LogP4.28
Rot. Bonds7

About 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide

2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide (PubChem CID 8637387) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
PubChem CID8637387
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
SMILESCC(C)[C@@H](NC(=O)CN[C@H](C)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27ClN2O3/c1-14(2)22(17-6-9-19-20(12-17)28-11-10-27-19)25-21(26)13-24-15(3)16-4-7-18(23)8-5-16/h4-9,12,14-15,22,24H,10-11,13H2,1-3H3,(H,25,26)/t15-,22-/m1/s1
InChIKeyNMGASTMNMWXYTF-IVZQSRNASA-N
XLogP4.28
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637382
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8541042
2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide
CID 9258056
4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide
CID 16563744
2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8871200
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772715
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
2-(3-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9013167
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 18137534
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25478783

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?
The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide (CID 8637387) is 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide is CC(C)[C@@H](NC(=O)CN[C@H](C)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?
The InChIKey is NMGASTMNMWXYTF-IVZQSRNASA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-14(2)22(17-6-9-19-20(12-17)28-11-10-27-19)25-21(26)13-24-15(3)16-4-7-18(23)8-5-16/h4-9,12,14-15,22,24H,10-11,13H2,1-3H3,(H,25,26)/t15-,22-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide has a molecular weight of 402.92 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 8637387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).