3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea

C27H32N4O3 — CID 55929302

IUPAC3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
SMILESCCOc1ccccc1Oc1ccc(CNC(=O)N(C)Cc2ccccc2N2CCCC2)cn1
InChIInChI=1S/C27H32N4O3/c1-3-33-24-12-6-7-13-25(24)34-26-15-14-21(18-28-26)19-29-27(32)30(2)20-22-10-4-5-11-23(22)31-16-8-9-17-31/h4-7,10-15,18H,3,8-9,16-17,19-20H2,1-2H3,(H,29,32)
InChIKeyGARMEWRXTWUVNI-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.21
Rot. Bonds9

About 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea

3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea (PubChem CID 55929302) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
PubChem CID55929302
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
SMILESCCOc1ccccc1Oc1ccc(CNC(=O)N(C)Cc2ccccc2N2CCCC2)cn1
InChIInChI=1S/C27H32N4O3/c1-3-33-24-12-6-7-13-25(24)34-26-15-14-21(18-28-26)19-29-27(32)30(2)20-22-10-4-5-11-23(22)31-16-8-9-17-31/h4-7,10-15,18H,3,8-9,16-17,19-20H2,1-2H3,(H,29,32)
InChIKeyGARMEWRXTWUVNI-UHFFFAOYSA-N
XLogP5.21
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The IUPAC name of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea (CID 55929302) is 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea is CCOc1ccccc1Oc1ccc(CNC(=O)N(C)Cc2ccccc2N2CCCC2)cn1.
What is the InChIKey of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The InChIKey is GARMEWRXTWUVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-3-33-24-12-6-7-13-25(24)34-26-15-14-21(18-28-26)19-29-27(32)30(2)20-22-10-4-5-11-23(22)31-16-8-9-17-31/h4-7,10-15,18H,3,8-9,16-17,19-20H2,1-2H3,(H,29,32).
What are the key properties of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea has a molecular weight of 460.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 55929302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).