methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate

C24H39N3O5 — CID 172666073

IUPACmethyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)CC1
InChIInChI=1S/C24H39N3O5/c1-30-22-9-8-20(17-26-12-14-27(15-13-26)24(29)31-2)16-23(22)32-19-21(28)18-25-10-6-4-3-5-7-11-25/h8-9,16,21,28H,3-7,10-15,17-19H2,1-2H3
InChIKeyDXGIGRZKDFYSND-UHFFFAOYSA-N
MW449.59 g/mol
LogP2.59
Rot. Bonds8

About methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate

methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 172666073) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
PubChem CID172666073
Molecular FormulaC24H39N3O5
Molecular Weight449.59 g/mol
Exact Mass449.29
IUPAC Namemethyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)CC1
InChIInChI=1S/C24H39N3O5/c1-30-22-9-8-20(17-26-12-14-27(15-13-26)24(29)31-2)16-23(22)32-19-21(28)18-25-10-6-4-3-5-7-11-25/h8-9,16,21,28H,3-7,10-15,17-19H2,1-2H3
InChIKeyDXGIGRZKDFYSND-UHFFFAOYSA-N
XLogP2.59
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 28957254
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
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-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
CID 175642102
1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate (CID 172666073) is methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)CC1.
What is the InChIKey of methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DXGIGRZKDFYSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-30-22-9-8-20(17-26-12-14-27(15-13-26)24(29)31-2)16-23(22)32-19-21(28)18-25-10-6-4-3-5-7-11-25/h8-9,16,21,28H,3-7,10-15,17-19H2,1-2H3.
What are the key properties of methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 172666073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).