1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one

C25H34N2O3 — CID 55918183

IUPAC1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
SMILESCOc1ccc(N2CCCN(C(=O)C(C)Oc3cc(C)ccc3C(C)C)CC2)cc1
InChIInChI=1S/C25H34N2O3/c1-18(2)23-12-7-19(3)17-24(23)30-20(4)25(28)27-14-6-13-26(15-16-27)21-8-10-22(29-5)11-9-21/h7-12,17-18,20H,6,13-16H2,1-5H3
InChIKeyAEWMKKMYDJGAMI-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.63
Rot. Bonds6

About 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one (PubChem CID 55918183) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
PubChem CID55918183
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
SMILESCOc1ccc(N2CCCN(C(=O)C(C)Oc3cc(C)ccc3C(C)C)CC2)cc1
InChIInChI=1S/C25H34N2O3/c1-18(2)23-12-7-19(3)17-24(23)30-20(4)25(28)27-14-6-13-26(15-16-27)21-8-10-22(29-5)11-9-21/h7-12,17-18,20H,6,13-16H2,1-5H3
InChIKeyAEWMKKMYDJGAMI-UHFFFAOYSA-N
XLogP4.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-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

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 94055687
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
(2S)-2-(4-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 41479279
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166790
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 100516543
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 92646949
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 100600862
4-hydroxy-1-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 119250789
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one (CID 55918183) is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one is COc1ccc(N2CCCN(C(=O)C(C)Oc3cc(C)ccc3C(C)C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The InChIKey is AEWMKKMYDJGAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-18(2)23-12-7-19(3)17-24(23)30-20(4)25(28)27-14-6-13-26(15-16-27)21-8-10-22(29-5)11-9-21/h7-12,17-18,20H,6,13-16H2,1-5H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one has a molecular weight of 410.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 55918183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).