1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol

C24H36N2O3 — CID 45188895

IUPAC1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
SMILESC#CCN(CC=C)Cc1ccc(OCC(O)CN2CCCCCCC2)c(OC)c1
InChIInChI=1S/C24H36N2O3/c1-4-13-25(14-5-2)18-21-11-12-23(24(17-21)28-3)29-20-22(27)19-26-15-9-7-6-8-10-16-26/h1,5,11-12,17,22,27H,2,6-10,13-16,18-20H2,3H3
InChIKeyNIOWCSISURHIAX-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.32
Rot. Bonds11

About 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol

1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 45188895) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID45188895
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
SMILESC#CCN(CC=C)Cc1ccc(OCC(O)CN2CCCCCCC2)c(OC)c1
InChIInChI=1S/C24H36N2O3/c1-4-13-25(14-5-2)18-21-11-12-23(24(17-21)28-3)29-20-22(27)19-26-15-9-7-6-8-10-16-26/h1,5,11-12,17,22,27H,2,6-10,13-16,18-20H2,3H3
InChIKeyNIOWCSISURHIAX-UHFFFAOYSA-N
XLogP3.32
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]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

(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
(2S)-1-[2-methoxy-6-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 31016370
(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30673704
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45204586
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol (CID 45188895) is 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol is C#CCN(CC=C)Cc1ccc(OCC(O)CN2CCCCCCC2)c(OC)c1.
What is the InChIKey of 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is NIOWCSISURHIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-4-13-25(14-5-2)18-21-11-12-23(24(17-21)28-3)29-20-22(27)19-26-15-9-7-6-8-10-16-26/h1,5,11-12,17,22,27H,2,6-10,13-16,18-20H2,3H3.
What are the key properties of 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 400.56 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45188895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).