N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide

C25H22N2O3 — CID 3089345

IUPACN-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H22N2O3/c1-2-3-6-15-9-11-16(12-10-15)25(30)27-20-14-13-19(26)21-22(20)24(29)18-8-5-4-7-17(18)23(21)28/h4-5,7-14H,2-3,6,26H2,1H3,(H,27,30)
InChIKeyLPOOZMRQGXOGQU-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.64
Rot. Bonds5

About N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide

N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide (PubChem CID 3089345) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide.

Molecular Properties

Compound NameN-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
PubChem CID3089345
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC NameN-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H22N2O3/c1-2-3-6-15-9-11-16(12-10-15)25(30)27-20-14-13-19(26)21-22(20)24(29)18-8-5-4-7-17(18)23(21)28/h4-5,7-14H,2-3,6,26H2,1H3,(H,27,30)
InChIKeyLPOOZMRQGXOGQU-UHFFFAOYSA-N
XLogP4.64
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
CID 102093473
butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
CID 6144251
N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide
CID 154281218
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224
N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide
CID 163650407
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
N-(5-amino-9,10-dioxoanthracen-1-yl)acetamide;N-(5-amino-9,10-dioxoanthracen-1-yl)benzamide
CID 19828301
[4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate
CID 6303044
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
N-(2-aminophenyl)-2-(4-butylphenyl)acetamide;hydrochloride
CID 119422754
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide?
The IUPAC name of N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide (CID 3089345) is N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide.
What is the SMILES notation for N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide?
The canonical SMILES for N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide is CCCCc1ccc(C(=O)Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide?
The InChIKey is LPOOZMRQGXOGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-3-6-15-9-11-16(12-10-15)25(30)27-20-14-13-19(26)21-22(20)24(29)18-8-5-4-7-17(18)23(21)28/h4-5,7-14H,2-3,6,26H2,1H3,(H,27,30).
What are the key properties of N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide?
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide has a molecular weight of 398.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide is sourced from PubChem (CID 3089345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).