3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine

C20H18N4O — CID 177390914

IUPAC3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine
SMILES[H]/N=C1/N=C(/N=C2\N=C(OCCCC)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H18N4O/c1-2-3-12-25-20-16-11-7-6-10-15(16)19(24-20)23-18-14-9-5-4-8-13(14)17(21)22-18/h4-11,21H,2-3,12H2,1H3/b21-17+,23-19-
InChIKeyLAEGJQKYKXYFTL-MZEBDXPWSA-N
MW330.39 g/mol
LogP3.80
Rot. Bonds3

About 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine

3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine (PubChem CID 177390914) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine.

Molecular Properties

Compound Name3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine
PubChem CID177390914
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine
SMILES[H]/N=C1/N=C(/N=C2\N=C(OCCCC)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H18N4O/c1-2-3-12-25-20-16-11-7-6-10-15(16)19(24-20)23-18-14-9-5-4-8-13(14)17(21)22-18/h4-11,21H,2-3,12H2,1H3/b21-17+,23-19-
InChIKeyLAEGJQKYKXYFTL-MZEBDXPWSA-N
XLogP3.80
TPSA70.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-Diethoxyisoindol-1-amine
CID 2985018
Sbb040173
CID 12286810
3-Methoxy-1H-isoindol-1-imine
CID 12328983
3-methoxy-3H-isoindol-1-amine
CID 13353217
3-ethoxy-7-fluoro-3H-isoindol-1-amine
CID 151103971
3,3-Diethoxy-7-fluoroisoindol-1-amine
CID 177733325
4-(Phenylmethoxymethyl)benzenecarboximidamide
CID 24689909
5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine
CID 12606472
Lithium [3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-ylidene]azanide
CID 11044595
3-Imino-5,6-bis(octoxymethyl)isoindol-1-amine
CID 86163181
[3-[(3-Methoxyisoindol-1-ylidene)amino]isoindol-1-ylidene]azanide
CID 101540746
2-benzyl-3-ethoxy-3H-isoindol-1-imine
CID 102307797

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine?
The IUPAC name of 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine (CID 177390914) is 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine.
What is the SMILES notation for 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine?
The canonical SMILES for 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine is [H]/N=C1/N=C(/N=C2\N=C(OCCCC)c3ccccc32)c2ccccc21.
What is the InChIKey of 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine?
The InChIKey is LAEGJQKYKXYFTL-MZEBDXPWSA-N. The full InChI is InChI=1S/C20H18N4O/c1-2-3-12-25-20-16-11-7-6-10-15(16)19(24-20)23-18-14-9-5-4-8-13(14)17(21)22-18/h4-11,21H,2-3,12H2,1H3/b21-17+,23-19-.
What are the key properties of 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine?
3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine has a molecular weight of 330.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxyisoindol-1-ylidene)amino]isoindol-1-imine is sourced from PubChem (CID 177390914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).