2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one

C27H36N2O4 — CID 4981254

IUPAC2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(Oc1ccccc1C)C(=O)N1CCCN(C(=O)C(CC)Oc2ccccc2C)CC1
InChIInChI=1S/C27H36N2O4/c1-5-22(32-24-14-9-7-12-20(24)3)26(30)28-16-11-17-29(19-18-28)27(31)23(6-2)33-25-15-10-8-13-21(25)4/h7-10,12-15,22-23H,5-6,11,16-19H2,1-4H3
InChIKeyYHOXLDWRDHBLKT-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.38
Rot. Bonds8

About 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one

2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 4981254) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID4981254
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(Oc1ccccc1C)C(=O)N1CCCN(C(=O)C(CC)Oc2ccccc2C)CC1
InChIInChI=1S/C27H36N2O4/c1-5-22(32-24-14-9-7-12-20(24)3)26(30)28-16-11-17-29(19-18-28)27(31)23(6-2)33-25-15-10-8-13-21(25)4/h7-10,12-15,22-23H,5-6,11,16-19H2,1-4H3
InChIKeyYHOXLDWRDHBLKT-UHFFFAOYSA-N
XLogP4.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119648473
(2R)-2-(2-fluorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 9173642
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 99131307
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one (CID 4981254) is 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one is CCC(Oc1ccccc1C)C(=O)N1CCCN(C(=O)C(CC)Oc2ccccc2C)CC1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is YHOXLDWRDHBLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-5-22(32-24-14-9-7-12-20(24)3)26(30)28-16-11-17-29(19-18-28)27(31)23(6-2)33-25-15-10-8-13-21(25)4/h7-10,12-15,22-23H,5-6,11,16-19H2,1-4H3.
What are the key properties of 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one?
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 452.60 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 4981254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).