N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

C27H24ClN3O3 — CID 4174935

IUPACN-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCCOc1cc(C=NNC(=O)c2ccccc2-n2cccc2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C27H24ClN3O3/c1-2-33-26-17-20(12-13-25(26)34-19-21-8-7-9-22(28)16-21)18-29-30-27(32)23-10-3-4-11-24(23)31-14-5-6-15-31/h3-18H,2,19H2,1H3,(H,30,32)
InChIKeyDKOFXSYJUPWNRS-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.87
Rot. Bonds9

About N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 4174935) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID4174935
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC NameN-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCCOc1cc(C=NNC(=O)c2ccccc2-n2cccc2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C27H24ClN3O3/c1-2-33-26-17-20(12-13-25(26)34-19-21-8-7-9-22(28)16-21)18-29-30-27(32)23-10-3-4-11-24(23)31-14-5-6-15-31/h3-18H,2,19H2,1H3,(H,30,32)
InChIKeyDKOFXSYJUPWNRS-UHFFFAOYSA-N
XLogP5.87
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6028374
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 124544518
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126021151
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6013987
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 4646183
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 19657560
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methylbutanamide
CID 1020788
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523456
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 19660274

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (CID 4174935) is N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is CCOc1cc(C=NNC(=O)c2ccccc2-n2cccc2)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is DKOFXSYJUPWNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-2-33-26-17-20(12-13-25(26)34-19-21-8-7-9-22(28)16-21)18-29-30-27(32)23-10-3-4-11-24(23)31-14-5-6-15-31/h3-18H,2,19H2,1H3,(H,30,32).
What are the key properties of N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 473.96 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 4174935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).