(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine

C23H32N2 — CID 143755946

IUPAC(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine
SMILESC/C=C(\C=N\CC)C1=CN=C2C(CCC3CCCCC3)=CCC=CC12
InChIInChI=1S/C23H32N2/c1-3-19(16-24-4-2)22-17-25-23-20(12-8-9-13-21(22)23)15-14-18-10-6-5-7-11-18/h3,9,12-13,16-18,21H,4-8,10-11,14-15H2,1-2H3/b19-3+,24-16+
InChIKeyXNBHBSYWHJJQQX-ZZQLJXKWSA-N
MW336.52 g/mol
LogP6.22
Rot. Bonds6

About (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine

(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine (PubChem CID 143755946) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine
PubChem CID143755946
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC Name(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine
SMILESC/C=C(\C=N\CC)C1=CN=C2C(CCC3CCCCC3)=CCC=CC12
InChIInChI=1S/C23H32N2/c1-3-19(16-24-4-2)22-17-25-23-20(12-8-9-13-21(22)23)15-14-18-10-6-5-7-11-18/h3,9,12-13,16-18,21H,4-8,10-11,14-15H2,1-2H3/b19-3+,24-16+
InChIKeyXNBHBSYWHJJQQX-ZZQLJXKWSA-N
XLogP6.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine?
The IUPAC name of (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine (CID 143755946) is (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine.
What is the SMILES notation for (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine?
The canonical SMILES for (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine is C/C=C(\C=N\CC)C1=CN=C2C(CCC3CCCCC3)=CCC=CC12.
What is the InChIKey of (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine?
The InChIKey is XNBHBSYWHJJQQX-ZZQLJXKWSA-N. The full InChI is InChI=1S/C23H32N2/c1-3-19(16-24-4-2)22-17-25-23-20(12-8-9-13-21(22)23)15-14-18-10-6-5-7-11-18/h3,9,12-13,16-18,21H,4-8,10-11,14-15H2,1-2H3/b19-3+,24-16+.
What are the key properties of (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine?
(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine has a molecular weight of 336.52 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine is sourced from PubChem (CID 143755946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).