3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide

C36H52N4O4 — CID 54263970

IUPAC3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
SMILESCCCCN(CCCC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CCCC)CCCC)cc1C2=O
InChIInChI=1S/C36H52N4O4/c1-5-9-19-39(20-10-6-2)23-17-33(41)37-27-13-15-29-31(25-27)35(43)30-16-14-28(26-32(30)36(29)44)38-34(42)18-24-40(21-11-7-3)22-12-8-4/h13-16,25-26H,5-12,17-24H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyRFLKRRDDHCCNSU-UHFFFAOYSA-N
MW604.84 g/mol
LogP6.92
Rot. Bonds20

About 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide

3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide (PubChem CID 54263970) has the molecular formula C36H52N4O4 and a molecular weight of 604.84 g/mol. Its IUPAC name is 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide.

Molecular Properties

Compound Name3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
PubChem CID54263970
Molecular FormulaC36H52N4O4
Molecular Weight604.84 g/mol
Exact Mass604.40
IUPAC Name3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
SMILESCCCCN(CCCC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CCCC)CCCC)cc1C2=O
InChIInChI=1S/C36H52N4O4/c1-5-9-19-39(20-10-6-2)23-17-33(41)37-27-13-15-29-31(25-27)35(43)30-16-14-28(26-32(30)36(29)44)38-34(42)18-24-40(21-11-7-3)22-12-8-4/h13-16,25-26H,5-12,17-24H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyRFLKRRDDHCCNSU-UHFFFAOYSA-N
XLogP6.92
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229
N-(4-aminophenyl)-3-(dibutylamino)propanamide
CID 28982366
3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955530
N-(3,4-dimethylphenyl)-3-(dipropylamino)propanamide
CID 109033116
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide
CID 10771147
[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide
CID 10842930
3-[butyl(methyl)amino]-N-(3,4-difluorophenyl)propanamide
CID 2167939
N-(4-chlorophenyl)-3-(dipropylamino)propanamide
CID 109033132
N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657
3-(dipropylamino)-N-phenylpropanamide
CID 52579960

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The IUPAC name of 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide (CID 54263970) is 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide.
What is the SMILES notation for 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The canonical SMILES for 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide is CCCCN(CCCC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CCCC)CCCC)cc1C2=O.
What is the InChIKey of 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The InChIKey is RFLKRRDDHCCNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O4/c1-5-9-19-39(20-10-6-2)23-17-33(41)37-27-13-15-29-31(25-27)35(43)30-16-14-28(26-32(30)36(29)44)38-34(42)18-24-40(21-11-7-3)22-12-8-4/h13-16,25-26H,5-12,17-24H2,1-4H3,(H,37,41)(H,38,42).
What are the key properties of 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide has a molecular weight of 604.84 g/mol, XLogP of 6.92, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide is sourced from PubChem (CID 54263970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).