1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine

C21H23N — CID 129194088

IUPAC1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine
SMILESC=C(/C(C)=c1\ccccc1=C)N1CCCC1c1ccccc1
InChIInChI=1S/C21H23N/c1-16-10-7-8-13-20(16)17(2)18(3)22-15-9-14-21(22)19-11-5-4-6-12-19/h4-8,10-13,21H,1,3,9,14-15H2,2H3/b20-17+
InChIKeyXUFWWZAKBNEEJS-LVZFUZTISA-N
MW289.42 g/mol
LogP3.62
Rot. Bonds3

About 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine

1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine (PubChem CID 129194088) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine.

Molecular Properties

Compound Name1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine
PubChem CID129194088
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine
SMILESC=C(/C(C)=c1\ccccc1=C)N1CCCC1c1ccccc1
InChIInChI=1S/C21H23N/c1-16-10-7-8-13-20(16)17(2)18(3)22-15-9-14-21(22)19-11-5-4-6-12-19/h4-8,10-13,21H,1,3,9,14-15H2,2H3/b20-17+
InChIKeyXUFWWZAKBNEEJS-LVZFUZTISA-N
XLogP3.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine?
The IUPAC name of 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine (CID 129194088) is 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine.
What is the SMILES notation for 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine?
The canonical SMILES for 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine is C=C(/C(C)=c1\ccccc1=C)N1CCCC1c1ccccc1.
What is the InChIKey of 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine?
The InChIKey is XUFWWZAKBNEEJS-LVZFUZTISA-N. The full InChI is InChI=1S/C21H23N/c1-16-10-7-8-13-20(16)17(2)18(3)22-15-9-14-21(22)19-11-5-4-6-12-19/h4-8,10-13,21H,1,3,9,14-15H2,2H3/b20-17+.
What are the key properties of 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine?
1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine has a molecular weight of 289.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-phenylpyrrolidine is sourced from PubChem (CID 129194088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).