3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine

C22H29N — CID 126547643

IUPAC3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine
SMILESC=C/C=C(\C=C/C)/C=C/c1ccc(N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C22H29N/c1-5-7-20(8-6-2)9-10-21-11-13-22(14-12-21)23-16-18(3)15-19(4)17-23/h5-14,18-19H,1,15-17H2,2-4H3/b8-6-,10-9+,20-7+
InChIKeyPHPJZBOSQZVVNT-IAPMEAJKSA-N
MW307.48 g/mol
LogP5.87
Rot. Bonds5

About 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine

3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine (PubChem CID 126547643) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine
PubChem CID126547643
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine
SMILESC=C/C=C(\C=C/C)/C=C/c1ccc(N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C22H29N/c1-5-7-20(8-6-2)9-10-21-11-13-22(14-12-21)23-16-18(3)15-19(4)17-23/h5-14,18-19H,1,15-17H2,2-4H3/b8-6-,10-9+,20-7+
InChIKeyPHPJZBOSQZVVNT-IAPMEAJKSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine?
The IUPAC name of 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine (CID 126547643) is 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine.
What is the SMILES notation for 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine?
The canonical SMILES for 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine is C=C/C=C(\C=C/C)/C=C/c1ccc(N2CC(C)CC(C)C2)cc1.
What is the InChIKey of 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine?
The InChIKey is PHPJZBOSQZVVNT-IAPMEAJKSA-N. The full InChI is InChI=1S/C22H29N/c1-5-7-20(8-6-2)9-10-21-11-13-22(14-12-21)23-16-18(3)15-19(4)17-23/h5-14,18-19H,1,15-17H2,2-4H3/b8-6-,10-9+,20-7+.
What are the key properties of 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine?
3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine has a molecular weight of 307.48 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[4-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]phenyl]piperidine is sourced from PubChem (CID 126547643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).