3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline

C17H20N2O — CID 144635063

IUPAC3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline
SMILESC/C=c1/c2c([nH]/c1=C/C)C(c1cccc(N)c1)OCC2
InChIInChI=1S/C17H20N2O/c1-3-13-14-8-9-20-17(16(14)19-15(13)4-2)11-6-5-7-12(18)10-11/h3-7,10,17,19H,8-9,18H2,1-2H3/b13-3-,15-4+
InChIKeyPGYNCRGEANVVPF-RSYYDAEFSA-N
MW268.36 g/mol
LogP1.86
Rot. Bonds1

About 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline

3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline (PubChem CID 144635063) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline.

Molecular Properties

Compound Name3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline
PubChem CID144635063
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline
SMILESC/C=c1/c2c([nH]/c1=C/C)C(c1cccc(N)c1)OCC2
InChIInChI=1S/C17H20N2O/c1-3-13-14-8-9-20-17(16(14)19-15(13)4-2)11-6-5-7-12(18)10-11/h3-7,10,17,19H,8-9,18H2,1-2H3/b13-3-,15-4+
InChIKeyPGYNCRGEANVVPF-RSYYDAEFSA-N
XLogP1.86
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline?
The IUPAC name of 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline (CID 144635063) is 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline.
What is the SMILES notation for 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline?
The canonical SMILES for 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline is C/C=c1/c2c([nH]/c1=C/C)C(c1cccc(N)c1)OCC2.
What is the InChIKey of 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline?
The InChIKey is PGYNCRGEANVVPF-RSYYDAEFSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-13-14-8-9-20-17(16(14)19-15(13)4-2)11-6-5-7-12(18)10-11/h3-7,10,17,19H,8-9,18H2,1-2H3/b13-3-,15-4+.
What are the key properties of 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline?
3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline has a molecular weight of 268.36 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,3Z)-2,3-di(ethylidene)-1,4,5,7-tetrahydropyrano[3,4-b]pyrrol-7-yl]aniline is sourced from PubChem (CID 144635063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).