N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide

C20H17N3O4 — CID 126111152

IUPACN-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCOc1cc2c(cc1/C=N/NC(=O)c1ccccc1-n1cccc1)OCO2
InChIInChI=1S/C20H17N3O4/c1-25-17-11-19-18(26-13-27-19)10-14(17)12-21-22-20(24)15-6-2-3-7-16(15)23-8-4-5-9-23/h2-12H,13H2,1H3,(H,22,24)/b21-12+
InChIKeyFSVMILFIXCAYPB-CIAFOILYSA-N
MW363.37 g/mol
LogP2.98
Rot. Bonds5

About N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 126111152) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID126111152
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC NameN-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCOc1cc2c(cc1/C=N/NC(=O)c1ccccc1-n1cccc1)OCO2
InChIInChI=1S/C20H17N3O4/c1-25-17-11-19-18(26-13-27-19)10-14(17)12-21-22-20(24)15-6-2-3-7-16(15)23-8-4-5-9-23/h2-12H,13H2,1H3,(H,22,24)/b21-12+
InChIKeyFSVMILFIXCAYPB-CIAFOILYSA-N
XLogP2.98
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methoxy-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126109428
2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126058894
4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126075233
[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5430828
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
CID 126100905
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 3819550
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
CID 129441391
[2-methoxy-5-[(E)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872682
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4661039
N-[(2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 3470891

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide (CID 126111152) is N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is COc1cc2c(cc1/C=N/NC(=O)c1ccccc1-n1cccc1)OCO2.
What is the InChIKey of N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is FSVMILFIXCAYPB-CIAFOILYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-25-17-11-19-18(26-13-27-19)10-14(17)12-21-22-20(24)15-6-2-3-7-16(15)23-8-4-5-9-23/h2-12H,13H2,1H3,(H,22,24)/b21-12+.
What are the key properties of N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 363.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 126111152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).