4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one

C22H35N3O4 — CID 25456669

IUPAC4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
SMILESCOc1cc(CN2CCNC(=O)C2)ccc1OC[C@@H](O)CN1CCCCCCC1
InChIInChI=1S/C22H35N3O4/c1-28-21-13-18(14-25-12-9-23-22(27)16-25)7-8-20(21)29-17-19(26)15-24-10-5-3-2-4-6-11-24/h7-8,13,19,26H,2-6,9-12,14-17H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyCEEWBRFSBYLEHJ-IBGZPJMESA-N
MW405.54 g/mol
LogP1.63
Rot. Bonds8

About 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one

4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one (PubChem CID 25456669) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
PubChem CID25456669
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
SMILESCOc1cc(CN2CCNC(=O)C2)ccc1OC[C@@H](O)CN1CCCCCCC1
InChIInChI=1S/C22H35N3O4/c1-28-21-13-18(14-25-12-9-23-22(27)16-25)7-8-20(21)29-17-19(26)15-24-10-5-3-2-4-6-11-24/h7-8,13,19,26H,2-6,9-12,14-17H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyCEEWBRFSBYLEHJ-IBGZPJMESA-N
XLogP1.63
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one with MolForge

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Related Compounds

4-[[4-[(2R)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456679
4-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperazin-2-one
CID 97278766
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 51640549
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
4-[[3-[(2R)-2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]-4-methoxyphenyl]methyl]piperazin-2-one
CID 97268549
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 28957254
(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97274291

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one (CID 25456669) is 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one is COc1cc(CN2CCNC(=O)C2)ccc1OC[C@@H](O)CN1CCCCCCC1.
What is the InChIKey of 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one?
The InChIKey is CEEWBRFSBYLEHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N3O4/c1-28-21-13-18(14-25-12-9-23-22(27)16-25)7-8-20(21)29-17-19(26)15-24-10-5-3-2-4-6-11-24/h7-8,13,19,26H,2-6,9-12,14-17H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one?
4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one has a molecular weight of 405.54 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one is sourced from PubChem (CID 25456669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).