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

C20H28N2O4 — CID 110797661

IUPACmethyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)CCc2ccccc2C)CC1
InChIInChI=1S/C20H28N2O4/c1-16-6-3-4-7-17(16)8-9-18(23)21-12-5-13-22(15-14-21)19(24)10-11-20(25)26-2/h3-4,6-7H,5,8-15H2,1-2H3
InChIKeyHMRVEXBMLPMEIM-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.94
Rot. Bonds6

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

methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate (PubChem CID 110797661) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
PubChem CID110797661
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)CCc2ccccc2C)CC1
InChIInChI=1S/C20H28N2O4/c1-16-6-3-4-7-17(16)8-9-18(23)21-12-5-13-22(15-14-21)19(24)10-11-20(25)26-2/h3-4,6-7H,5,8-15H2,1-2H3
InChIKeyHMRVEXBMLPMEIM-UHFFFAOYSA-N
XLogP1.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921809
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797666
N-cyclopentyl-4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810952
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 108934973
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate (CID 110797661) is methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCN(C(=O)CCc2ccccc2C)CC1.
What is the InChIKey of methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The InChIKey is HMRVEXBMLPMEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-16-6-3-4-7-17(16)8-9-18(23)21-12-5-13-22(15-14-21)19(24)10-11-20(25)26-2/h3-4,6-7H,5,8-15H2,1-2H3.
What are the key properties of methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate has a molecular weight of 360.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110797661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).