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

C28H31N5O2 — CID 10183625

IUPAC1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
SMILESC=C(CN1CCNCC1)CN(CCOc1ccccc1C#N)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H31N5O2/c1-22(20-32-15-13-30-14-16-32)21-33(17-18-35-27-12-5-3-8-24(27)19-29)28(34)31-26-11-6-9-23-7-2-4-10-25(23)26/h2-12,30H,1,13-18,20-21H2,(H,31,34)
InChIKeyVEPSQHOSZYMOBZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.09
Rot. Bonds9

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

1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea (PubChem CID 10183625) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea.

Molecular Properties

Compound Name1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
PubChem CID10183625
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
SMILESC=C(CN1CCNCC1)CN(CCOc1ccccc1C#N)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H31N5O2/c1-22(20-32-15-13-30-14-16-32)21-33(17-18-35-27-12-5-3-8-24(27)19-29)28(34)31-26-11-6-9-23-7-2-4-10-25(23)26/h2-12,30H,1,13-18,20-21H2,(H,31,34)
InChIKeyVEPSQHOSZYMOBZ-UHFFFAOYSA-N
XLogP4.09
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The IUPAC name of 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea (CID 10183625) is 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea.
What is the SMILES notation for 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The canonical SMILES for 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea is C=C(CN1CCNCC1)CN(CCOc1ccccc1C#N)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The InChIKey is VEPSQHOSZYMOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-22(20-32-15-13-30-14-16-32)21-33(17-18-35-27-12-5-3-8-24(27)19-29)28(34)31-26-11-6-9-23-7-2-4-10-25(23)26/h2-12,30H,1,13-18,20-21H2,(H,31,34).
What are the key properties of 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea has a molecular weight of 469.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyanophenoxy)ethyl]-3-naphthalen-1-yl-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea is sourced from PubChem (CID 10183625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).