1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C21H24N2O4 — CID 108544711

IUPAC1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-16-5-7-17(8-6-16)18(24)9-10-20(25)22-11-3-12-23(14-13-22)21(26)19-4-2-15-27-19/h2,4-8,15H,3,9-14H2,1H3
InChIKeyPGAFAGYNIAHVMB-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.93
Rot. Bonds5

About 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 108544711) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID108544711
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-16-5-7-17(8-6-16)18(24)9-10-20(25)22-11-3-12-23(14-13-22)21(26)19-4-2-15-27-19/h2,4-8,15H,3,9-14H2,1H3
InChIKeyPGAFAGYNIAHVMB-UHFFFAOYSA-N
XLogP2.93
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 86799659
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methylphenyl)butane-1,4-dione
CID 110414523
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-N-(4-methylphenyl)acetamide
CID 113123987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 108544711) is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is PGAFAGYNIAHVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16-5-7-17(8-6-16)18(24)9-10-20(25)22-11-3-12-23(14-13-22)21(26)19-4-2-15-27-19/h2,4-8,15H,3,9-14H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 368.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 108544711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).