1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea

C29H33N5O2 — CID 10299676

IUPAC1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
SMILESC=C(CN1CCNCC1)CN(CCCOc1ccccc1C#N)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C29H33N5O2/c1-23(21-33-17-14-31-15-18-33)22-34(16-7-19-36-28-13-5-3-9-25(28)20-30)29(35)32-27-12-6-10-24-8-2-4-11-26(24)27/h2-6,8-13,31H,1,7,14-19,21-22H2,(H,32,35)
InChIKeyJIOCYQQLWORWPA-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.48
Rot. Bonds10

About 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea

1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea (PubChem CID 10299676) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea.

Molecular Properties

Compound Name1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
PubChem CID10299676
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
SMILESC=C(CN1CCNCC1)CN(CCCOc1ccccc1C#N)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C29H33N5O2/c1-23(21-33-17-14-31-15-18-33)22-34(16-7-19-36-28-13-5-3-9-25(28)20-30)29(35)32-27-12-6-10-24-8-2-4-11-26(24)27/h2-6,8-13,31H,1,7,14-19,21-22H2,(H,32,35)
InChIKeyJIOCYQQLWORWPA-UHFFFAOYSA-N
XLogP4.48
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The IUPAC name of 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea (CID 10299676) is 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea.
What is the SMILES notation for 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The canonical SMILES for 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea is C=C(CN1CCNCC1)CN(CCCOc1ccccc1C#N)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The InChIKey is JIOCYQQLWORWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-23(21-33-17-14-31-15-18-33)22-34(16-7-19-36-28-13-5-3-9-25(28)20-30)29(35)32-27-12-6-10-24-8-2-4-11-26(24)27/h2-6,8-13,31H,1,7,14-19,21-22H2,(H,32,35).
What are the key properties of 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea has a molecular weight of 483.62 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-cyanophenoxy)propyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea is sourced from PubChem (CID 10299676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).