1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C22H30N2O4 — CID 8890826

IUPAC1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CNC[C@H](c1ccccc1)N(C)C
InChIInChI=1S/C22H30N2O4/c1-16(25)18-10-11-21(22(12-18)27-4)28-15-19(26)13-23-14-20(24(2)3)17-8-6-5-7-9-17/h5-12,19-20,23,26H,13-15H2,1-4H3/t19-,20+/m0/s1
InChIKeyZRLNCRBQGNJIRM-VQTJNVASSA-N
MW386.49 g/mol
LogP2.53
Rot. Bonds11

About 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 8890826) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID8890826
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CNC[C@H](c1ccccc1)N(C)C
InChIInChI=1S/C22H30N2O4/c1-16(25)18-10-11-21(22(12-18)27-4)28-15-19(26)13-23-14-20(24(2)3)17-8-6-5-7-9-17/h5-12,19-20,23,26H,13-15H2,1-4H3/t19-,20+/m0/s1
InChIKeyZRLNCRBQGNJIRM-VQTJNVASSA-N
XLogP2.53
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone
CID 8009768
N-[2-(dimethylamino)-2-phenylethyl]-4-ethoxy-3-methoxybenzamide
CID 51166343
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
CID 42906840
[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium
CID 8890821
(2S)-1-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 2485160
2-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7732618
2-(4-acetyl-2-methoxyphenoxy)-N-(2-phenylbutyl)acetamide
CID 51190365
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 31300034
1-[4-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019
2-(4-acetyl-2-methoxyphenoxy)-2-phenylacetic acid
CID 43822990
1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 8741288

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 8890826) is 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@@H](O)CNC[C@H](c1ccccc1)N(C)C.
What is the InChIKey of 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is ZRLNCRBQGNJIRM-VQTJNVASSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-16(25)18-10-11-21(22(12-18)27-4)28-15-19(26)13-23-14-20(24(2)3)17-8-6-5-7-9-17/h5-12,19-20,23,26H,13-15H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 386.49 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 8890826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).