(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol

C21H36N2O4 — CID 42376551

IUPAC(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
SMILESCCN(CC)C[C@H](O)COc1cc(CN2CCC(OC)CC2)ccc1OC
InChIInChI=1S/C21H36N2O4/c1-5-22(6-2)15-18(24)16-27-21-13-17(7-8-20(21)26-4)14-23-11-9-19(25-3)10-12-23/h7-8,13,18-19,24H,5-6,9-12,14-16H2,1-4H3/t18-/m0/s1
InChIKeyHDVNKQFZLBXZCA-SFHVURJKSA-N
MW380.53 g/mol
LogP2.39
Rot. Bonds11

About (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol

(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol (PubChem CID 42376551) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
PubChem CID42376551
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
SMILESCCN(CC)C[C@H](O)COc1cc(CN2CCC(OC)CC2)ccc1OC
InChIInChI=1S/C21H36N2O4/c1-5-22(6-2)15-18(24)16-27-21-13-17(7-8-20(21)26-4)14-23-11-9-19(25-3)10-12-23/h7-8,13,18-19,24H,5-6,9-12,14-16H2,1-4H3/t18-/m0/s1
InChIKeyHDVNKQFZLBXZCA-SFHVURJKSA-N
XLogP2.39
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45240353
1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 97276288
1-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72876308
4-[[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
CID 72874731
4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
CID 97274818
1-(diethylamino)-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
CID 45242296
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45211468
1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72916690
1-(diethylamino)-3-[2-methoxy-5-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenoxy]propan-2-ol
CID 72877531
1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 97274913
1-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
CID 45208012
1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 45242539

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol (CID 42376551) is (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol is CCN(CC)C[C@H](O)COc1cc(CN2CCC(OC)CC2)ccc1OC.
What is the InChIKey of (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The InChIKey is HDVNKQFZLBXZCA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-5-22(6-2)15-18(24)16-27-21-13-17(7-8-20(21)26-4)14-23-11-9-19(25-3)10-12-23/h7-8,13,18-19,24H,5-6,9-12,14-16H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol?
(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol has a molecular weight of 380.53 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42376551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).