1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine

C20H21N3O — CID 135908130

IUPAC1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1/C=N/C1CCCc2ccccc21
InChIInChI=1S/C20H21N3O/c1-24-20-12-18(17-10-5-11-21-17)23-19(20)13-22-16-9-4-7-14-6-2-3-8-15(14)16/h2-3,5-6,8,10-13,16,21,23H,4,7,9H2,1H3/b22-13+
InChIKeyVDNCILQKJZUYFP-LPYMAVHISA-N
MW319.41 g/mol
LogP4.51
Rot. Bonds4

About 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine

1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine (PubChem CID 135908130) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine.

Molecular Properties

Compound Name1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine
PubChem CID135908130
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1/C=N/C1CCCc2ccccc21
InChIInChI=1S/C20H21N3O/c1-24-20-12-18(17-10-5-11-21-17)23-19(20)13-22-16-9-4-7-14-6-2-3-8-15(14)16/h2-3,5-6,8,10-13,16,21,23H,4,7,9H2,1H3/b22-13+
InChIKeyVDNCILQKJZUYFP-LPYMAVHISA-N
XLogP4.51
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Prodigiosin
CID 172897611
(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135762094
BE 18591
CID 197340
tambjamine K
CID 135934866
2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide
CID 155546865
3-Methoxy-1H-indole
CID 13736886
(3Z)-3-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]indole
CID 44408122
(2Z)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135934867
Tambjamine C
CID 135610509
Prodigiosin 25C
CID 154703472
Tambjamine E
CID 135475511
Tambjamine A
CID 135610508

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine?
The IUPAC name of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine (CID 135908130) is 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine.
What is the SMILES notation for 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine?
The canonical SMILES for 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine is COc1cc(-c2ccc[nH]2)[nH]c1/C=N/C1CCCc2ccccc21.
What is the InChIKey of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine?
The InChIKey is VDNCILQKJZUYFP-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21N3O/c1-24-20-12-18(17-10-5-11-21-17)23-19(20)13-22-16-9-4-7-14-6-2-3-8-15(14)16/h2-3,5-6,8,10-13,16,21,23H,4,7,9H2,1H3/b22-13+.
What are the key properties of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine?
1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine has a molecular weight of 319.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine is sourced from PubChem (CID 135908130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).