(E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide

C36H44N4O8 — CID 54576131

IUPAC(E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide
SMILESCc1c(OCCCN(C)C)ccc2cc(NC(=O)C/C=C/CC(=O)Nc3cc4ccc(OCCCN(C)C)c(C)c4oc3=O)c(=O)oc12
InChIInChI=1S/C36H44N4O8/c1-23-29(45-19-9-17-39(3)4)15-13-25-21-27(35(43)47-33(23)25)37-31(41)11-7-8-12-32(42)38-28-22-26-14-16-30(46-20-10-18-40(5)6)24(2)34(26)48-36(28)44/h7-8,13-16,21-22H,9-12,17-20H2,1-6H3,(H,37,41)(H,38,42)/b8-7+
InChIKeyPUQRNPZQZHSKJV-BQYQJAHWSA-N
MW660.77 g/mol
LogP5.09
Rot. Bonds16

About (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide

(E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide (PubChem CID 54576131) has the molecular formula C36H44N4O8 and a molecular weight of 660.77 g/mol. Its IUPAC name is (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide
PubChem CID54576131
Molecular FormulaC36H44N4O8
Molecular Weight660.77 g/mol
Exact Mass660.32
IUPAC Name(E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide
SMILESCc1c(OCCCN(C)C)ccc2cc(NC(=O)C/C=C/CC(=O)Nc3cc4ccc(OCCCN(C)C)c(C)c4oc3=O)c(=O)oc12
InChIInChI=1S/C36H44N4O8/c1-23-29(45-19-9-17-39(3)4)15-13-25-21-27(35(43)47-33(23)25)37-31(41)11-7-8-12-32(42)38-28-22-26-14-16-30(46-20-10-18-40(5)6)24(2)34(26)48-36(28)44/h7-8,13-16,21-22H,9-12,17-20H2,1-6H3,(H,37,41)(H,38,42)/b8-7+
InChIKeyPUQRNPZQZHSKJV-BQYQJAHWSA-N
XLogP5.09
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide?
The IUPAC name of (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide (CID 54576131) is (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide.
What is the SMILES notation for (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide?
The canonical SMILES for (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide is Cc1c(OCCCN(C)C)ccc2cc(NC(=O)C/C=C/CC(=O)Nc3cc4ccc(OCCCN(C)C)c(C)c4oc3=O)c(=O)oc12.
What is the InChIKey of (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide?
The InChIKey is PUQRNPZQZHSKJV-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H44N4O8/c1-23-29(45-19-9-17-39(3)4)15-13-25-21-27(35(43)47-33(23)25)37-31(41)11-7-8-12-32(42)38-28-22-26-14-16-30(46-20-10-18-40(5)6)24(2)34(26)48-36(28)44/h7-8,13-16,21-22H,9-12,17-20H2,1-6H3,(H,37,41)(H,38,42)/b8-7+.
What are the key properties of (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide?
(E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide has a molecular weight of 660.77 g/mol, XLogP of 5.09, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]hex-3-enediamide is sourced from PubChem (CID 54576131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).