1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea

C32H46FN3O3 — CID 10347220

IUPAC1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
SMILESCCCCCCCNC(=O)N(C)c1ccc(F)c(-c2ccc(CC(OCC)C(=O)N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C32H46FN3O3/c1-5-7-8-9-10-19-34-32(38)35(4)27-15-16-29(33)28(23-27)26-13-11-25(12-14-26)22-30(39-6-2)31(37)36-20-17-24(3)18-21-36/h11-16,23-24,30H,5-10,17-22H2,1-4H3,(H,34,38)
InChIKeyPBFDOPBGDOODII-UHFFFAOYSA-N
MW539.74 g/mol
LogP6.82
Rot. Bonds13

About 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea

1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea (PubChem CID 10347220) has the molecular formula C32H46FN3O3 and a molecular weight of 539.74 g/mol. Its IUPAC name is 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea.

Molecular Properties

Compound Name1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
PubChem CID10347220
Molecular FormulaC32H46FN3O3
Molecular Weight539.74 g/mol
Exact Mass539.35
IUPAC Name1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
SMILESCCCCCCCNC(=O)N(C)c1ccc(F)c(-c2ccc(CC(OCC)C(=O)N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C32H46FN3O3/c1-5-7-8-9-10-19-34-32(38)35(4)27-15-16-29(33)28(23-27)26-13-11-25(12-14-26)22-30(39-6-2)31(37)36-20-17-24(3)18-21-36/h11-16,23-24,30H,5-10,17-22H2,1-4H3,(H,34,38)
InChIKeyPBFDOPBGDOODII-UHFFFAOYSA-N
XLogP6.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?
The IUPAC name of 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea (CID 10347220) is 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea.
What is the SMILES notation for 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?
The canonical SMILES for 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea is CCCCCCCNC(=O)N(C)c1ccc(F)c(-c2ccc(CC(OCC)C(=O)N3CCC(C)CC3)cc2)c1.
What is the InChIKey of 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?
The InChIKey is PBFDOPBGDOODII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FN3O3/c1-5-7-8-9-10-19-34-32(38)35(4)27-15-16-29(33)28(23-27)26-13-11-25(12-14-26)22-30(39-6-2)31(37)36-20-17-24(3)18-21-36/h11-16,23-24,30H,5-10,17-22H2,1-4H3,(H,34,38).
What are the key properties of 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?
1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea has a molecular weight of 539.74 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea is sourced from PubChem (CID 10347220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).