2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone

C20H25N3O2 — CID 70736871

IUPAC2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCOC(C(=O)N1CCCN(c2ccnc(C)c2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-16-15-18(9-10-21-16)22-11-6-12-23(14-13-22)20(24)19(25-2)17-7-4-3-5-8-17/h3-5,7-10,15,19H,6,11-14H2,1-2H3
InChIKeyDCAXKIVGNDKSPK-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.82
Rot. Bonds4

About 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone

2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 70736871) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID70736871
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCOC(C(=O)N1CCCN(c2ccnc(C)c2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-16-15-18(9-10-21-16)22-11-6-12-23(14-13-22)20(24)19(25-2)17-7-4-3-5-8-17/h3-5,7-10,15,19H,6,11-14H2,1-2H3
InChIKeyDCAXKIVGNDKSPK-UHFFFAOYSA-N
XLogP2.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 72853718
(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119058491
N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 122565554
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259
3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 70710470
N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 91785147
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methoxy-2-phenylethanone
CID 95577530
[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
CID 138809548
2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 70746036
4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 138806061

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 70736871) is 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone is COC(C(=O)N1CCCN(c2ccnc(C)c2)CC1)c1ccccc1.
What is the InChIKey of 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is DCAXKIVGNDKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-16-15-18(9-10-21-16)22-11-6-12-23(14-13-22)20(24)19(25-2)17-7-4-3-5-8-17/h3-5,7-10,15,19H,6,11-14H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone?
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 339.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 70736871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).