1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine

C31H39N3O — CID 142884778

IUPAC1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine
SMILESC=C(c1cccc2ccccc12)N1CCN(CCc2ccc(OCCCN3CCCC3)cc2)CC1
InChIInChI=1S/C31H39N3O/c1-26(30-11-6-9-28-8-2-3-10-31(28)30)34-23-21-33(22-24-34)20-16-27-12-14-29(15-13-27)35-25-7-19-32-17-4-5-18-32/h2-3,6,8-15H,1,4-5,7,16-25H2
InChIKeySIKNRFKNIQUNTD-UHFFFAOYSA-N
MW469.67 g/mol
LogP5.54
Rot. Bonds10

About 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine

1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine (PubChem CID 142884778) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine
PubChem CID142884778
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC Name1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine
SMILESC=C(c1cccc2ccccc12)N1CCN(CCc2ccc(OCCCN3CCCC3)cc2)CC1
InChIInChI=1S/C31H39N3O/c1-26(30-11-6-9-28-8-2-3-10-31(28)30)34-23-21-33(22-24-34)20-16-27-12-14-29(15-13-27)35-25-7-19-32-17-4-5-18-32/h2-3,6,8-15H,1,4-5,7,16-25H2
InChIKeySIKNRFKNIQUNTD-UHFFFAOYSA-N
XLogP5.54
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine?
The IUPAC name of 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine (CID 142884778) is 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine?
The canonical SMILES for 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine is C=C(c1cccc2ccccc12)N1CCN(CCc2ccc(OCCCN3CCCC3)cc2)CC1.
What is the InChIKey of 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine?
The InChIKey is SIKNRFKNIQUNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O/c1-26(30-11-6-9-28-8-2-3-10-31(28)30)34-23-21-33(22-24-34)20-16-27-12-14-29(15-13-27)35-25-7-19-32-17-4-5-18-32/h2-3,6,8-15H,1,4-5,7,16-25H2.
What are the key properties of 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine?
1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine has a molecular weight of 469.67 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine is sourced from PubChem (CID 142884778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).