3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide

C42H32N6O2 — CID 5088765

IUPAC3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C42H32N6O2/c49-41(27-11-9-13-29(25-27)45-39-31-15-1-5-19-35(31)47-36-20-6-2-16-32(36)39)43-23-24-44-42(50)28-12-10-14-30(26-28)46-40-33-17-3-7-21-37(33)48-38-22-8-4-18-34(38)40/h1-22,25-26H,23-24H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)
InChIKeyIVNJSHTXZKNLIR-UHFFFAOYSA-N
MW652.76 g/mol
LogP8.74
Rot. Bonds9

About 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide

3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide (PubChem CID 5088765) has the molecular formula C42H32N6O2 and a molecular weight of 652.76 g/mol. Its IUPAC name is 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
PubChem CID5088765
Molecular FormulaC42H32N6O2
Molecular Weight652.76 g/mol
Exact Mass652.26
IUPAC Name3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C42H32N6O2/c49-41(27-11-9-13-29(25-27)45-39-31-15-1-5-19-35(31)47-36-20-6-2-16-32(36)39)43-23-24-44-42(50)28-12-10-14-30(26-28)46-40-33-17-3-7-21-37(33)48-38-22-8-4-18-34(38)40/h1-22,25-26H,23-24H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)
InChIKeyIVNJSHTXZKNLIR-UHFFFAOYSA-N
XLogP8.74
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 139015878
3-(isoquinolin-1-ylamino)-N-propylbenzamide
CID 117091449
(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
CID 90679762
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958075
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
N-(2-benzamidoethyl)-2-methylquinoline-4-carboxamide
CID 38202874
N-acridin-9-ylbenzamide
CID 40532924
N-(2-acetamidoethyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808500
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
N-[2-[(3-bromobenzoyl)amino]ethyl]naphthalene-1-carboxamide
CID 108539666

Frequently Asked Questions

What is the IUPAC name of 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide?
The IUPAC name of 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide (CID 5088765) is 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide is O=C(NCCNC(=O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1)c1cccc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide?
The InChIKey is IVNJSHTXZKNLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N6O2/c49-41(27-11-9-13-29(25-27)45-39-31-15-1-5-19-35(31)47-36-20-6-2-16-32(36)39)43-23-24-44-42(50)28-12-10-14-30(26-28)46-40-33-17-3-7-21-37(33)48-38-22-8-4-18-34(38)40/h1-22,25-26H,23-24H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48).
What are the key properties of 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide?
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide has a molecular weight of 652.76 g/mol, XLogP of 8.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide is sourced from PubChem (CID 5088765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).