N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide

C27H25N3O3 — CID 4125669

IUPACN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(-n3cccc3)cc2)ccc1OCc1ccccc1C
InChIInChI=1S/C27H25N3O3/c1-20-7-3-4-8-23(20)19-33-25-14-9-21(17-26(25)32-2)18-28-29-27(31)22-10-12-24(13-11-22)30-15-5-6-16-30/h3-18H,19H2,1-2H3,(H,29,31)
InChIKeyBPHVKUSRYOLVNB-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.14
Rot. Bonds8

About N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide

N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide (PubChem CID 4125669) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide
PubChem CID4125669
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(-n3cccc3)cc2)ccc1OCc1ccccc1C
InChIInChI=1S/C27H25N3O3/c1-20-7-3-4-8-23(20)19-33-25-14-9-21(17-26(25)32-2)18-28-29-27(31)22-10-12-24(13-11-22)30-15-5-6-16-30/h3-18H,19H2,1-2H3,(H,29,31)
InChIKeyBPHVKUSRYOLVNB-UHFFFAOYSA-N
XLogP5.14
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.14
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'-[(E)-(2-ethoxynaphthalen-1-yl)methylidene]-6-methylpyridine-3-carbohydrazide
CID 9595401
2-(3,4-diethoxyphenyl)-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide
CID 25237316
N'-(2,7-diethoxy-9H-fluoren-9-ylidene)pyridine-4-carbohydrazide
CID 1971514
4-[(3-Hydroxy-4-methoxy-benzylamino)-methylene]-6-pyrrol-1-yl-4H-isoquinoline-1,3-dione
CID 135875606
4-(2-Isonicotinoylcarbonohydrazonoyl)-2-methoxyphenyl 3-fluorobenzoate
CID 5340311
2-ethoxy-4-[(Z)-{2-[(6-methylpyridin-3-yl)carbonyl]hydrazinylidene}methyl]phenyl 4-fluorobenzoate
CID 5497759
N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide
CID 6919276
[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methoxybenzoate
CID 9552294
4-Nitro-benzoic acid 2-methoxy-4-[(pyridine-4-carbonyl)-hydrazonomethyl]-phenyl ester
CID 9590014
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]acetamide
CID 12004866
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(1H-pyrrol-1-yl)benzohydrazide
CID 135640944
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 2321877

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide (CID 4125669) is N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide is COc1cc(C=NNC(=O)c2ccc(-n3cccc3)cc2)ccc1OCc1ccccc1C.
What is the InChIKey of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide?
The InChIKey is BPHVKUSRYOLVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-20-7-3-4-8-23(20)19-33-25-14-9-21(17-26(25)32-2)18-28-29-27(31)22-10-12-24(13-11-22)30-15-5-6-16-30/h3-18H,19H2,1-2H3,(H,29,31).
What are the key properties of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide?
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 4125669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).