methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate

C19H26N2O4 — CID 110797666

IUPACmethyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C19H26N2O4/c1-15-5-3-6-16(13-15)14-18(23)21-10-4-9-20(11-12-21)17(22)7-8-19(24)25-2/h3,5-6,13H,4,7-12,14H2,1-2H3
InChIKeyVXYWSGNCARBWFQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.55
Rot. Bonds5

About methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate

methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate (PubChem CID 110797666) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
PubChem CID110797666
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C19H26N2O4/c1-15-5-3-6-16(13-15)14-18(23)21-10-4-9-20(11-12-21)17(22)7-8-19(24)25-2/h3,5-6,13H,4,7-12,14H2,1-2H3
InChIKeyVXYWSGNCARBWFQ-UHFFFAOYSA-N
XLogP1.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110818367
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
3-(4-fluorophenyl)-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666027
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078399
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
CID 113083261

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate (CID 110797666) is methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCN(C(=O)Cc2cccc(C)c2)CC1.
What is the InChIKey of methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The InChIKey is VXYWSGNCARBWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-15-5-3-6-16(13-15)14-18(23)21-10-4-9-20(11-12-21)17(22)7-8-19(24)25-2/h3,5-6,13H,4,7-12,14H2,1-2H3.
What are the key properties of methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate has a molecular weight of 346.43 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110797666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).