1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one

C23H29ClN2O3 — CID 155991278

IUPAC1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1cc(OCC2(O)CCCN(C(=O)CCc3cccnc3)CC2)cc(C)c1Cl
InChIInChI=1S/C23H29ClN2O3/c1-17-13-20(14-18(2)22(17)24)29-16-23(28)8-4-11-26(12-9-23)21(27)7-6-19-5-3-10-25-15-19/h3,5,10,13-15,28H,4,6-9,11-12,16H2,1-2H3
InChIKeyXHOCCZIVLGGALR-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.11
Rot. Bonds6

About 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one

1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 155991278) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID155991278
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1cc(OCC2(O)CCCN(C(=O)CCc3cccnc3)CC2)cc(C)c1Cl
InChIInChI=1S/C23H29ClN2O3/c1-17-13-20(14-18(2)22(17)24)29-16-23(28)8-4-11-26(12-9-23)21(27)7-6-19-5-3-10-25-15-19/h3,5,10,13-15,28H,4,6-9,11-12,16H2,1-2H3
InChIKeyXHOCCZIVLGGALR-UHFFFAOYSA-N
XLogP4.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one 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

1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 155991316
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
CID 155991273
1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
CID 136539071
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 155991344
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 155991377
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
1-[4-(5-chloro-1,3-thiazol-2-yl)-4-methylpiperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110114570
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70731899
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one (CID 155991278) is 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one is Cc1cc(OCC2(O)CCCN(C(=O)CCc3cccnc3)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is XHOCCZIVLGGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-17-13-20(14-18(2)22(17)24)29-16-23(28)8-4-11-26(12-9-23)21(27)7-6-19-5-3-10-25-15-19/h3,5,10,13-15,28H,4,6-9,11-12,16H2,1-2H3.
What are the key properties of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 416.95 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 155991278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).