2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide

C29H40N4O4 — CID 515386

IUPAC2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2oc3ccc(C(=O)NCCCN(CC)CC)cc3c(=O)c2c1
InChIInChI=1S/C29H40N4O4/c1-5-32(6-2)17-9-15-30-28(35)21-11-13-25-23(19-21)27(34)24-20-22(12-14-26(24)37-25)29(36)31-16-10-18-33(7-3)8-4/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyBKZQSPFYUDDKFF-UHFFFAOYSA-N
MW508.66 g/mol
LogP3.87
Rot. Bonds14

About 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide

2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide (PubChem CID 515386) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide.

Molecular Properties

Compound Name2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide
PubChem CID515386
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2oc3ccc(C(=O)NCCCN(CC)CC)cc3c(=O)c2c1
InChIInChI=1S/C29H40N4O4/c1-5-32(6-2)17-9-15-30-28(35)21-11-13-25-23(19-21)27(34)24-20-22(12-14-26(24)37-25)29(36)31-16-10-18-33(7-3)8-4/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyBKZQSPFYUDDKFF-UHFFFAOYSA-N
XLogP3.87
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 1928169
2-{[3-(Piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218485
2-{[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218486
2-{2-[3-(Piperazin-1-ylcarbonyl)phenyl]ethoxy}benzamide
CID 25218489
5-Fluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218495
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
CID 24855949
Flavamine
CID 27443
4,5-Difluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218496
4-Fluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218497
Src SH2 inhibitor, 3
CID 11798263
2-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-N-[1-(cyclononen-1-ylmethyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 73755059
N-(1-Cyclohexylmethyl-piperidin-4-ylmethyl)-4-ethoxy-benzamide
CID 6489658

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide?
The IUPAC name of 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide (CID 515386) is 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide.
What is the SMILES notation for 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide?
The canonical SMILES for 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide is CCN(CC)CCCNC(=O)c1ccc2oc3ccc(C(=O)NCCCN(CC)CC)cc3c(=O)c2c1.
What is the InChIKey of 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide?
The InChIKey is BKZQSPFYUDDKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-5-32(6-2)17-9-15-30-28(35)21-11-13-25-23(19-21)27(34)24-20-22(12-14-26(24)37-25)29(36)31-16-10-18-33(7-3)8-4/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,30,35)(H,31,36).
What are the key properties of 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide?
2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide has a molecular weight of 508.66 g/mol, XLogP of 3.87, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide is sourced from PubChem (CID 515386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).