N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide

C29H27Cl2N3O3 — CID 70087838

IUPACN-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide
SMILESCCCC(NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C29H27Cl2N3O3/c1-2-6-25(34-15-13-33(14-16-34)24-10-5-9-23(30)26(24)31)32-29(37)18-11-12-21-22(17-18)28(36)20-8-4-3-7-19(20)27(21)35/h3-5,7-12,17,25H,2,6,13-16H2,1H3,(H,32,37)
InChIKeyGZHOVTNVCJXZMP-UHFFFAOYSA-N
MW536.46 g/mol
LogP5.45
Rot. Bonds6

About N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide

N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide (PubChem CID 70087838) has the molecular formula C29H27Cl2N3O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide
PubChem CID70087838
Molecular FormulaC29H27Cl2N3O3
Molecular Weight536.46 g/mol
Exact Mass535.14
IUPAC NameN-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide
SMILESCCCC(NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C29H27Cl2N3O3/c1-2-6-25(34-15-13-33(14-16-34)24-10-5-9-23(30)26(24)31)32-29(37)18-11-12-21-22(17-18)28(36)20-8-4-3-7-19(20)27(21)35/h3-5,7-12,17,25H,2,6,13-16H2,1H3,(H,32,37)
InChIKeyGZHOVTNVCJXZMP-UHFFFAOYSA-N
XLogP5.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9-methylcarbazole-2-carboxamide
CID 21266859
N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide
CID 19707702
N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride
CID 70103367
N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide
CID 70222327
N-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carboxamide;hydrochloride
CID 70221483
N-[1-[4-(2-methylphenyl)piperazin-1-yl]butyl]dibenzothiophene-2-carboxamide
CID 18463098
N-[1-[4-(3-methylphenyl)piperazin-1-yl]butyl]-9H-carbazole-2-carboxamide
CID 70221480
N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-2-yl]biphenylene-1-carboxamide
CID 67711025
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
2-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]fluoren-9-one
CID 55800240
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-9-oxofluorene-2-carboxamide;hydrochloride
CID 19366294
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide (CID 70087838) is N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide is CCCC(NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is GZHOVTNVCJXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3/c1-2-6-25(34-15-13-33(14-16-34)24-10-5-9-23(30)26(24)31)32-29(37)18-11-12-21-22(17-18)28(36)20-8-4-3-7-19(20)27(21)35/h3-5,7-12,17,25H,2,6,13-16H2,1H3,(H,32,37).
What are the key properties of N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide?
N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 70087838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).