N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide

C26H19N3O — CID 19659641

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide
SMILESO=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccccc1-n1cccc1
InChIInChI=1S/C26H19N3O/c30-26(23-13-5-6-14-25(23)29-15-7-8-16-29)28-27-18-24-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)24/h1-18H,(H,28,30)/b27-18+
InChIKeyAYUSERKRHQPCLC-OVVQPSECSA-N
MW389.46 g/mol
LogP5.55
Rot. Bonds4

About N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 19659641) has the molecular formula C26H19N3O and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID19659641
Molecular FormulaC26H19N3O
Molecular Weight389.46 g/mol
Exact Mass389.15
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide
SMILESO=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccccc1-n1cccc1
InChIInChI=1S/C26H19N3O/c30-26(23-13-5-6-14-25(23)29-15-7-8-16-29)28-27-18-24-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)24/h1-18H,(H,28,30)/b27-18+
InChIKeyAYUSERKRHQPCLC-OVVQPSECSA-N
XLogP5.55
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
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-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 2328373
N-(anthracen-9-ylmethylideneamino)-1-hydroxynaphthalene-2-carboxamide
CID 3995979
N-(anthracen-9-ylmethylideneamino)-5-bromo-2-hydroxybenzamide
CID 71960210
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 1484920
2-pyrrol-1-yl-N-(thiophen-2-ylmethylideneamino)benzamide
CID 1484943
N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide
CID 126002059
N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6115725
N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 137151823
N-(anthracen-9-ylmethylideneamino)-4-hydroxybenzamide
CID 702160
N'-[(Z)-anthracen-9-ylmethylideneamino]-N-methyloxamide
CID 7718958
N-[(Z)-anthracen-9-ylmethylideneamino]-3-hydroxybenzamide
CID 6016653
N-(anthracen-9-ylmethylideneamino)-2-[(4-bromophenyl)methoxy]benzamide
CID 71960202

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide (CID 19659641) is N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide is O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccccc1-n1cccc1.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is AYUSERKRHQPCLC-OVVQPSECSA-N. The full InChI is InChI=1S/C26H19N3O/c30-26(23-13-5-6-14-25(23)29-15-7-8-16-29)28-27-18-24-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)24/h1-18H,(H,28,30)/b27-18+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 389.46 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 19659641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).