N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide

C29H20BrN3O2 — CID 126002059

IUPACN-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide
SMILESO=C(Nc1ccccc1C(=O)N/N=C\c1c2ccccc2cc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C29H20BrN3O2/c30-22-15-13-19(14-16-22)28(34)32-27-12-6-5-11-25(27)29(35)33-31-18-26-23-9-3-1-7-20(23)17-21-8-2-4-10-24(21)26/h1-18H,(H,32,34)(H,33,35)/b31-18-
InChIKeyCRSKJHHLPXWAAZ-MNBJERMJSA-N
MW522.40 g/mol
LogP6.77
Rot. Bonds5

About N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide

N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide (PubChem CID 126002059) has the molecular formula C29H20BrN3O2 and a molecular weight of 522.40 g/mol. Its IUPAC name is N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide
PubChem CID126002059
Molecular FormulaC29H20BrN3O2
Molecular Weight522.40 g/mol
Exact Mass521.07
IUPAC NameN-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide
SMILESO=C(Nc1ccccc1C(=O)N/N=C\c1c2ccccc2cc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C29H20BrN3O2/c30-22-15-13-19(14-16-22)28(34)32-27-12-6-5-11-25(27)29(35)33-31-18-26-23-9-3-1-7-20(23)17-21-8-2-4-10-24(21)26/h1-18H,(H,32,34)(H,33,35)/b31-18-
InChIKeyCRSKJHHLPXWAAZ-MNBJERMJSA-N
XLogP6.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-nitrobenzoyl)amino]benzamide
CID 126005035
N-(anthracen-9-ylmethylideneamino)-4-hydroxybenzamide
CID 702160
N-(anthracen-9-ylmethylideneamino)-5-bromo-2-hydroxybenzamide
CID 71960210
N-(anthracen-9-ylmethylideneamino)-2-[(4-bromophenyl)methoxy]benzamide
CID 71960202
2-[(4-chlorobenzoyl)amino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 136897219
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4-chlorobenzoyl)amino]benzamide
CID 94831822
2-benzamido-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 136677269
N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide
CID 19659641
N-[(Z)-anthracen-9-ylmethylideneamino]-3-hydroxybenzamide
CID 6016653
N-(anthracen-9-ylmethylideneamino)-1-hydroxynaphthalene-2-carboxamide
CID 3995979
N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide
CID 5224979
2-[(4-methoxybenzoyl)amino]-N-(naphthalen-1-ylmethylideneamino)benzamide
CID 4997386

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide?
The IUPAC name of N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide (CID 126002059) is N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide?
The canonical SMILES for N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide is O=C(Nc1ccccc1C(=O)N/N=C\c1c2ccccc2cc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide?
The InChIKey is CRSKJHHLPXWAAZ-MNBJERMJSA-N. The full InChI is InChI=1S/C29H20BrN3O2/c30-22-15-13-19(14-16-22)28(34)32-27-12-6-5-11-25(27)29(35)33-31-18-26-23-9-3-1-7-20(23)17-21-8-2-4-10-24(21)26/h1-18H,(H,32,34)(H,33,35)/b31-18-.
What are the key properties of N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide?
N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide has a molecular weight of 522.40 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide is sourced from PubChem (CID 126002059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).