3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one

C21H32N2O3 — CID 108544354

IUPAC3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C21H32N2O3/c1-17(2)16-21(25)23-12-5-11-22(13-14-23)20(24)6-4-15-26-19-9-7-18(3)8-10-19/h7-10,17H,4-6,11-16H2,1-3H3
InChIKeyZZGQXUNVLOPLHE-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.26
Rot. Bonds7

About 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one

3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108544354) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID108544354
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C21H32N2O3/c1-17(2)16-21(25)23-12-5-11-22(13-14-23)20(24)6-4-15-26-19-9-7-18(3)8-10-19/h7-10,17H,4-6,11-16H2,1-3H3
InChIKeyZZGQXUNVLOPLHE-UHFFFAOYSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569006
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863
3-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108549552
N-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 49493081
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
1-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534659
2-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]propanamide
CID 108558499
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one (CID 108544354) is 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one is Cc1ccc(OCCCC(=O)N2CCCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is ZZGQXUNVLOPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-17(2)16-21(25)23-12-5-11-22(13-14-23)20(24)6-4-15-26-19-9-7-18(3)8-10-19/h7-10,17H,4-6,11-16H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one?
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108544354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).