3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide

C28H36N4O4 — CID 10815021

IUPAC3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
SMILESCCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(CC)CC)ccc1C2=O
InChIInChI=1S/C28H36N4O4/c1-5-31(6-2)15-13-25(33)29-19-9-11-21-23(17-19)28(36)24-18-20(10-12-22(24)27(21)35)30-26(34)14-16-32(7-3)8-4/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyUPPKLCJYYBGNGM-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.80
Rot. Bonds12

About 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide

3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide (PubChem CID 10815021) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
PubChem CID10815021
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
SMILESCCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(CC)CC)ccc1C2=O
InChIInChI=1S/C28H36N4O4/c1-5-31(6-2)15-13-25(33)29-19-9-11-21-23(17-19)28(36)24-18-20(10-12-22(24)27(21)35)30-26(34)14-16-32(7-3)8-4/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyUPPKLCJYYBGNGM-UHFFFAOYSA-N
XLogP3.80
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The IUPAC name of 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide (CID 10815021) is 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide.
What is the SMILES notation for 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The canonical SMILES for 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide is CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(CC)CC)ccc1C2=O.
What is the InChIKey of 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The InChIKey is UPPKLCJYYBGNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-5-31(6-2)15-13-25(33)29-19-9-11-21-23(17-19)28(36)24-18-20(10-12-22(24)27(21)35)30-26(34)14-16-32(7-3)8-4/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide has a molecular weight of 492.62 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[7-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide is sourced from PubChem (CID 10815021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).