1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol

C20H30ClN5O2 — CID 45217623

IUPAC1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCc1nc(CNCc2cc(Cl)ccc2OCC(O)CN2CCCCCC2)n[nH]1
InChIInChI=1S/C20H30ClN5O2/c1-15-23-20(25-24-15)12-22-11-16-10-17(21)6-7-19(16)28-14-18(27)13-26-8-4-2-3-5-9-26/h6-7,10,18,22,27H,2-5,8-9,11-14H2,1H3,(H,23,24,25)
InChIKeyQDIAIVDWNQWUHL-UHFFFAOYSA-N
MW407.95 g/mol
LogP2.67
Rot. Bonds9

About 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol

1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45217623) has the molecular formula C20H30ClN5O2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID45217623
Molecular FormulaC20H30ClN5O2
Molecular Weight407.95 g/mol
Exact Mass407.21
IUPAC Name1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCc1nc(CNCc2cc(Cl)ccc2OCC(O)CN2CCCCCC2)n[nH]1
InChIInChI=1S/C20H30ClN5O2/c1-15-23-20(25-24-15)12-22-11-16-10-17(21)6-7-19(16)28-14-18(27)13-26-8-4-2-3-5-9-26/h6-7,10,18,22,27H,2-5,8-9,11-14H2,1H3,(H,23,24,25)
InChIKeyQDIAIVDWNQWUHL-UHFFFAOYSA-N
XLogP2.67
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(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
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 42591160
1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45209311
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97270084
(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 97282607
1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
CID 56704005
(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130
(2R)-1-(4-chloro-2-methylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1353039
(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25485763

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 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) is 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol is Cc1nc(CNCc2cc(Cl)ccc2OCC(O)CN2CCCCCC2)n[nH]1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is QDIAIVDWNQWUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O2/c1-15-23-20(25-24-15)12-22-11-16-10-17(21)6-7-19(16)28-14-18(27)13-26-8-4-2-3-5-9-26/h6-7,10,18,22,27H,2-5,8-9,11-14H2,1H3,(H,23,24,25).
What are the key properties of 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 407.95 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45217623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).