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

C25H22N2O4 — CID 102093473

IUPACN-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H22N2O4/c1-2-3-14-31-16-10-8-15(9-11-16)25(30)27-20-13-12-19(26)21-22(20)24(29)18-7-5-4-6-17(18)23(21)28/h4-13H,2-3,14,26H2,1H3,(H,27,30)
InChIKeyHJHOQZCELPRVRL-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.48
Rot. Bonds6

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

N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide (PubChem CID 102093473) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
PubChem CID102093473
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC NameN-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H22N2O4/c1-2-3-14-31-16-10-8-15(9-11-16)25(30)27-20-13-12-19(26)21-22(20)24(29)18-7-5-4-6-17(18)23(21)28/h4-13H,2-3,14,26H2,1H3,(H,27,30)
InChIKeyHJHOQZCELPRVRL-UHFFFAOYSA-N
XLogP4.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
CID 3089345
butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
CID 6144251
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-(2-amino-4-chlorophenyl)-4-propoxybenzamide
CID 91687642
2-[(4-pentoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4935218
4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
2-[(4-butoxybenzoyl)amino]-N,N-dimethylbenzamide
CID 4936280
4-hexoxy-N-(2-methoxyphenyl)benzamide
CID 4933658

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide?
The IUPAC name of N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide (CID 102093473) is N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide.
What is the SMILES notation for N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide?
The canonical SMILES for N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide?
The InChIKey is HJHOQZCELPRVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-2-3-14-31-16-10-8-15(9-11-16)25(30)27-20-13-12-19(26)21-22(20)24(29)18-7-5-4-6-17(18)23(21)28/h4-13H,2-3,14,26H2,1H3,(H,27,30).
What are the key properties of N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide?
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide has a molecular weight of 414.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide is sourced from PubChem (CID 102093473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).