(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol

C21H31ClN4O2 — CID 42591160

IUPAC(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1CNCCc1cn[nH]c1)CN1CCCCCC1
InChIInChI=1S/C21H31ClN4O2/c22-19-5-6-21(18(11-19)14-23-8-7-17-12-24-25-13-17)28-16-20(27)15-26-9-3-1-2-4-10-26/h5-6,11-13,20,23,27H,1-4,7-10,14-16H2,(H,24,25)/t20-/m1/s1
InChIKeyWVINUJGNNKZCQZ-HXUWFJFHSA-N
MW406.96 g/mol
LogP3.01
Rot. Bonds10

About (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol (PubChem CID 42591160) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
PubChem CID42591160
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1CNCCc1cn[nH]c1)CN1CCCCCC1
InChIInChI=1S/C21H31ClN4O2/c22-19-5-6-21(18(11-19)14-23-8-7-17-12-24-25-13-17)28-16-20(27)15-26-9-3-1-2-4-10-26/h5-6,11-13,20,23,27H,1-4,7-10,14-16H2,(H,24,25)/t20-/m1/s1
InChIKeyWVINUJGNNKZCQZ-HXUWFJFHSA-N
XLogP3.01
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45209311
1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 45217623
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97270084
(2R)-1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 26329363
1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45231776
methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45212737
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol (CID 42591160) is (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol is O[C@@H](COc1ccc(Cl)cc1CNCCc1cn[nH]c1)CN1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is WVINUJGNNKZCQZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H31ClN4O2/c22-19-5-6-21(18(11-19)14-23-8-7-17-12-24-25-13-17)28-16-20(27)15-26-9-3-1-2-4-10-26/h5-6,11-13,20,23,27H,1-4,7-10,14-16H2,(H,24,25)/t20-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 406.96 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42591160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).