1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea

C27H31N3O4 — CID 55929496

IUPAC1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea
SMILESCCOc1ccccc1Oc1ccc(CNC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)cn1
InChIInChI=1S/C27H31N3O4/c1-3-32-24-6-4-5-7-25(24)34-26-13-8-19(15-28-26)16-29-27(31)30(20-9-10-20)17-21-11-12-23(33-21)22-14-18(22)2/h4-8,11-13,15,18,20,22H,3,9-10,14,16-17H2,1-2H3,(H,29,31)
InChIKeySXAGHRBLDSMXPI-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.86
Rot. Bonds10

About 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea

1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea (PubChem CID 55929496) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea
PubChem CID55929496
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea
SMILESCCOc1ccccc1Oc1ccc(CNC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)cn1
InChIInChI=1S/C27H31N3O4/c1-3-32-24-6-4-5-7-25(24)34-26-13-8-19(15-28-26)16-29-27(31)30(20-9-10-20)17-21-11-12-23(33-21)22-14-18(22)2/h4-8,11-13,15,18,20,22H,3,9-10,14,16-17H2,1-2H3,(H,29,31)
InChIKeySXAGHRBLDSMXPI-UHFFFAOYSA-N
XLogP5.86
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea (CID 55929496) is 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea is CCOc1ccccc1Oc1ccc(CNC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)cn1.
What is the InChIKey of 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?
The InChIKey is SXAGHRBLDSMXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-32-24-6-4-5-7-25(24)34-26-13-8-19(15-28-26)16-29-27(31)30(20-9-10-20)17-21-11-12-23(33-21)22-14-18(22)2/h4-8,11-13,15,18,20,22H,3,9-10,14,16-17H2,1-2H3,(H,29,31).
What are the key properties of 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?
1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea has a molecular weight of 461.56 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea is sourced from PubChem (CID 55929496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).