(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol

C23H34N2O2 — CID 42362650

IUPAC(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
SMILESC#CCN(CC=C)Cc1ccccc1OC[C@@H](O)CN(C)C1CCCCC1
InChIInChI=1S/C23H34N2O2/c1-4-15-25(16-5-2)17-20-11-9-10-14-23(20)27-19-22(26)18-24(3)21-12-7-6-8-13-21/h1,5,9-11,14,21-22,26H,2,6-8,12-13,15-19H2,3H3/t22-/m0/s1
InChIKeySWXZIZOVZZEPQD-QFIPXVFZSA-N
MW370.54 g/mol
LogP3.31
Rot. Bonds11

About (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol

(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 42362650) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID42362650
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
SMILESC#CCN(CC=C)Cc1ccccc1OC[C@@H](O)CN(C)C1CCCCC1
InChIInChI=1S/C23H34N2O2/c1-4-15-25(16-5-2)17-20-11-9-10-14-23(20)27-19-22(26)18-24(3)21-12-7-6-8-13-21/h1,5,9-11,14,21-22,26H,2,6-8,12-13,15-19H2,3H3/t22-/m0/s1
InChIKeySWXZIZOVZZEPQD-QFIPXVFZSA-N
XLogP3.31
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol
CID 42355676
1-[cyclohexyl(methyl)amino]-3-(2-fluorophenoxy)propan-2-ol chloride
CID 53350472
1-[cyclohexyl(methyl)amino]-3-[2-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45210215
1-[cyclohexyl(methyl)amino]-3-[2-[(4-methylpiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45200049
1-[cyclohexyl(methyl)amino]-3-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45196691
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45169097
1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
CID 97284771
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
(2S)-1-[2-methoxy-6-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 31016370
1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
CID 45188895

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol (CID 42362650) is (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol is C#CCN(CC=C)Cc1ccccc1OC[C@@H](O)CN(C)C1CCCCC1.
What is the InChIKey of (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is SWXZIZOVZZEPQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-4-15-25(16-5-2)17-20-11-9-10-14-23(20)27-19-22(26)18-24(3)21-12-7-6-8-13-21/h1,5,9-11,14,21-22,26H,2,6-8,12-13,15-19H2,3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol?
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 370.54 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42362650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).