1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one

C24H30N2O4 — CID 108543863

IUPAC1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C24H30N2O4/c1-19-6-10-22(11-7-19)30-18-3-5-23(27)25-14-4-15-26(17-16-25)24(28)20-8-12-21(29-2)13-9-20/h6-13H,3-5,14-18H2,1-2H3
InChIKeyVKUFBOBNKNIGEM-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.54
Rot. Bonds7

About 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one

1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one (PubChem CID 108543863) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
PubChem CID108543863
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C24H30N2O4/c1-19-6-10-22(11-7-19)30-18-3-5-23(27)25-14-4-15-26(17-16-25)24(28)20-8-12-21(29-2)13-9-20/h6-13H,3-5,14-18H2,1-2H3
InChIKeyVKUFBOBNKNIGEM-UHFFFAOYSA-N
XLogP3.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108534850
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
4-methoxy-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108548924
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543835
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one (CID 108543863) is 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one is COc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one?
The InChIKey is VKUFBOBNKNIGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-19-6-10-22(11-7-19)30-18-3-5-23(27)25-14-4-15-26(17-16-25)24(28)20-8-12-21(29-2)13-9-20/h6-13H,3-5,14-18H2,1-2H3.
What are the key properties of 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one?
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one has a molecular weight of 410.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 108543863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).