1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one

C22H29N3O2 — CID 138552247

IUPAC1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCCOc1ccc(N2CCN(C(=O)CCc3cccnc3)CC(C)C2)cc1
InChIInChI=1S/C22H29N3O2/c1-3-27-21-9-7-20(8-10-21)24-13-14-25(17-18(2)16-24)22(26)11-6-19-5-4-12-23-15-19/h4-5,7-10,12,15,18H,3,6,11,13-14,16-17H2,1-2H3
InChIKeyLFZZAFLWHSGIGI-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one

1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 138552247) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID138552247
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCCOc1ccc(N2CCN(C(=O)CCc3cccnc3)CC(C)C2)cc1
InChIInChI=1S/C22H29N3O2/c1-3-27-21-9-7-20(8-10-21)24-13-14-25(17-18(2)16-24)22(26)11-6-19-5-4-12-23-15-19/h4-5,7-10,12,15,18H,3,6,11,13-14,16-17H2,1-2H3
InChIKeyLFZZAFLWHSGIGI-UHFFFAOYSA-N
XLogP3.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
4-methyl-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 114421990
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 158724204
1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane
CID 138551851
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
N-[1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]acetamide
CID 75461375
1-[3-(methylaminomethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78981202
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 138551639
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one (CID 138552247) is 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one is CCOc1ccc(N2CCN(C(=O)CCc3cccnc3)CC(C)C2)cc1.
What is the InChIKey of 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is LFZZAFLWHSGIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-27-21-9-7-20(8-10-21)24-13-14-25(17-18(2)16-24)22(26)11-6-19-5-4-12-23-15-19/h4-5,7-10,12,15,18H,3,6,11,13-14,16-17H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 367.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 138552247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).