1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile

C21H33N3O3 — CID 97276288

IUPAC1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
SMILESCCN(CC)C[C@@H](O)COc1cc(CN2CCC(C#N)CC2)ccc1OC
InChIInChI=1S/C21H33N3O3/c1-4-23(5-2)15-19(25)16-27-21-12-18(6-7-20(21)26-3)14-24-10-8-17(13-22)9-11-24/h6-7,12,17,19,25H,4-5,8-11,14-16H2,1-3H3/t19-/m1/s1
InChIKeyMLNKJKSFTTXTGX-LJQANCHMSA-N
MW375.51 g/mol
LogP2.51
Rot. Bonds10

About 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile

1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile (PubChem CID 97276288) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
PubChem CID97276288
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
SMILESCCN(CC)C[C@@H](O)COc1cc(CN2CCC(C#N)CC2)ccc1OC
InChIInChI=1S/C21H33N3O3/c1-4-23(5-2)15-19(25)16-27-21-12-18(6-7-20(21)26-3)14-24-10-8-17(13-22)9-11-24/h6-7,12,17,19,25H,4-5,8-11,14-16H2,1-3H3/t19-/m1/s1
InChIKeyMLNKJKSFTTXTGX-LJQANCHMSA-N
XLogP2.51
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72876308
1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45240353
(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 42376551
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
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-(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-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile
CID 175643732
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile (CID 97276288) is 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile is CCN(CC)C[C@@H](O)COc1cc(CN2CCC(C#N)CC2)ccc1OC.
What is the InChIKey of 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is MLNKJKSFTTXTGX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-4-23(5-2)15-19(25)16-27-21-12-18(6-7-20(21)26-3)14-24-10-8-17(13-22)9-11-24/h6-7,12,17,19,25H,4-5,8-11,14-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 375.51 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 97276288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).