1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol

C23H32ClN3O2 — CID 45209311

IUPAC1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESOC(COc1ccc(Cl)cc1CNCCc1ccccn1)CN1CCCCCC1
InChIInChI=1S/C23H32ClN3O2/c24-20-8-9-23(29-18-22(28)17-27-13-5-1-2-6-14-27)19(15-20)16-25-12-10-21-7-3-4-11-26-21/h3-4,7-9,11,15,22,25,28H,1-2,5-6,10,12-14,16-18H2
InChIKeyCPNVNDZHIZXZEC-UHFFFAOYSA-N
MW417.98 g/mol
LogP3.68
Rot. Bonds10

About 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol

1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45209311) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID45209311
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESOC(COc1ccc(Cl)cc1CNCCc1ccccn1)CN1CCCCCC1
InChIInChI=1S/C23H32ClN3O2/c24-20-8-9-23(29-18-22(28)17-27-13-5-1-2-6-14-27)19(15-20)16-25-12-10-21-7-3-4-11-26-21/h3-4,7-9,11,15,22,25,28H,1-2,5-6,10,12-14,16-18H2
InChIKeyCPNVNDZHIZXZEC-UHFFFAOYSA-N
XLogP3.68
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 45217623
(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
1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962
(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29152858
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97270084
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45179733
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol (CID 45209311) is 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol is OC(COc1ccc(Cl)cc1CNCCc1ccccn1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is CPNVNDZHIZXZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c24-20-8-9-23(29-18-22(28)17-27-13-5-1-2-6-14-27)19(15-20)16-25-12-10-21-7-3-4-11-26-21/h3-4,7-9,11,15,22,25,28H,1-2,5-6,10,12-14,16-18H2.
What are the key properties of 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 417.98 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45209311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).