N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

C25H20ClN3O2 — CID 19660274

IUPACN-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESO=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1-n1cccc1
InChIInChI=1S/C25H20ClN3O2/c26-21-11-7-20(8-12-21)18-31-22-13-9-19(10-14-22)17-27-28-25(30)23-5-1-2-6-24(23)29-15-3-4-16-29/h1-17H,18H2,(H,28,30)/b27-17+
InChIKeyOIKHTEHMBSBYCG-WPWMEQJKSA-N
MW429.91 g/mol
LogP5.47
Rot. Bonds7

About N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 19660274) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID19660274
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC NameN-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESO=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1-n1cccc1
InChIInChI=1S/C25H20ClN3O2/c26-21-11-7-20(8-12-21)18-31-22-13-9-19(10-14-22)17-27-28-25(30)23-5-1-2-6-24(23)29-15-3-4-16-29/h1-17H,18H2,(H,28,30)/b27-17+
InChIKeyOIKHTEHMBSBYCG-WPWMEQJKSA-N
XLogP5.47
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 5437477
N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6115725
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6908234
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
2-[(4-chlorophenyl)methoxy]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6901788
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 4174935
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6028374
[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060148
[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060610
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 94838632

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (CID 19660274) is N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1-n1cccc1.
What is the InChIKey of N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is OIKHTEHMBSBYCG-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c26-21-11-7-20(8-12-21)18-31-22-13-9-19(10-14-22)17-27-28-25(30)23-5-1-2-6-24(23)29-15-3-4-16-29/h1-17H,18H2,(H,28,30)/b27-17+.
What are the key properties of N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 429.91 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 19660274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).