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

C30H32ClN3O4 — CID 70103367

IUPACN-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride
SMILESCCCC(NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIInChI=1S/C30H31N3O4.ClH/c1-3-7-27(33-16-14-32(15-17-33)21-8-6-9-22(19-21)37-2)31-30(36)20-12-13-25-26(18-20)29(35)24-11-5-4-10-23(24)28(25)34;/h4-6,8-13,18-19,27H,3,7,14-17H2,1-2H3,(H,31,36);1H
InChIKeyJLDKUBHKHXXOTE-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.57
Rot. Bonds7

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

N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride (PubChem CID 70103367) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride
PubChem CID70103367
Molecular FormulaC30H32ClN3O4
Molecular Weight534.06 g/mol
Exact Mass533.21
IUPAC NameN-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride
SMILESCCCC(NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIInChI=1S/C30H31N3O4.ClH/c1-3-7-27(33-16-14-32(15-17-33)21-8-6-9-22(19-21)37-2)31-30(36)20-12-13-25-26(18-20)29(35)24-11-5-4-10-23(24)28(25)34;/h4-6,8-13,18-19,27H,3,7,14-17H2,1-2H3,(H,31,36);1H
InChIKeyJLDKUBHKHXXOTE-UHFFFAOYSA-N
XLogP4.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[1-[4-(3-methylphenyl)piperazin-1-yl]butyl]-9H-carbazole-2-carboxamide
CID 70221480
N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 38574785
4-[4-(3-methoxyphenyl)piperazin-1-yl]pentan-2-one
CID 64696870
N-butan-2-yl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 17401834
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8592399
N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
CID 4117943
N-ethyl-3-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 62418996
N-[1-[4-(2-methylphenyl)piperazin-1-yl]butyl]dibenzothiophene-2-carboxamide
CID 18463098
(3S)-1-(3-methoxyphenyl)-5-oxo-N-[(2S)-pentan-2-yl]pyrrolidine-3-carboxamide
CID 9376482
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride?
The IUPAC name of N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride (CID 70103367) is N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride is CCCC(NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CCN(c2cccc(OC)c2)CC1.Cl.
What is the InChIKey of N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride?
The InChIKey is JLDKUBHKHXXOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4.ClH/c1-3-7-27(33-16-14-32(15-17-33)21-8-6-9-22(19-21)37-2)31-30(36)20-12-13-25-26(18-20)29(35)24-11-5-4-10-23(24)28(25)34;/h4-6,8-13,18-19,27H,3,7,14-17H2,1-2H3,(H,31,36);1H.
What are the key properties of N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride?
N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride has a molecular weight of 534.06 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-9,10-dioxoanthracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 70103367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).