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

C25H43N3O3 — CID 28957254

IUPAC(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CN2CCN(C(C)C)CC2)cc1OC[C@@H](O)CN1CCCCCCC1
InChIInChI=1S/C25H43N3O3/c1-21(2)28-15-13-27(14-16-28)18-22-9-10-24(30-3)25(17-22)31-20-23(29)19-26-11-7-5-4-6-8-12-26/h9-10,17,21,23,29H,4-8,11-16,18-20H2,1-3H3/t23-/m0/s1
InChIKeyFXBWUZKBAWCAAQ-QHCPKHFHSA-N
MW433.64 g/mol
LogP3.23
Rot. Bonds9

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

(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol (PubChem CID 28957254) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
PubChem CID28957254
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Name(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CN2CCN(C(C)C)CC2)cc1OC[C@@H](O)CN1CCCCCCC1
InChIInChI=1S/C25H43N3O3/c1-21(2)28-15-13-27(14-16-28)18-22-9-10-24(30-3)25(17-22)31-20-23(29)19-26-11-7-5-4-6-8-12-26/h9-10,17,21,23,29H,4-8,11-16,18-20H2,1-3H3/t23-/m0/s1
InChIKeyFXBWUZKBAWCAAQ-QHCPKHFHSA-N
XLogP3.23
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol 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
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
CID 172666073
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
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-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol (CID 28957254) is (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol is COc1ccc(CN2CCN(C(C)C)CC2)cc1OC[C@@H](O)CN1CCCCCCC1.
What is the InChIKey of (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol?
The InChIKey is FXBWUZKBAWCAAQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H43N3O3/c1-21(2)28-15-13-27(14-16-28)18-22-9-10-24(30-3)25(17-22)31-20-23(29)19-26-11-7-5-4-6-8-12-26/h9-10,17,21,23,29H,4-8,11-16,18-20H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol?
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol has a molecular weight of 433.64 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 28957254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).