1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea

C28H39N3O2 — CID 90047623

IUPAC1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea
SMILESCOCCCc1ccc(-c2ccc(C(C)(C)NC(=O)NC3(C)CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C28H39N3O2/c1-27(2,29-26(32)30-28(3)20-31-17-15-25(28)16-18-31)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-5-19-33-4/h7-14,25H,5-6,15-20H2,1-4H3,(H2,29,30,32)
InChIKeyBDCPDJDFUATNGT-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.95
Rot. Bonds8

About 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea

1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea (PubChem CID 90047623) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea.

Molecular Properties

Compound Name1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea
PubChem CID90047623
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea
SMILESCOCCCc1ccc(-c2ccc(C(C)(C)NC(=O)NC3(C)CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C28H39N3O2/c1-27(2,29-26(32)30-28(3)20-31-17-15-25(28)16-18-31)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-5-19-33-4/h7-14,25H,5-6,15-20H2,1-4H3,(H2,29,30,32)
InChIKeyBDCPDJDFUATNGT-UHFFFAOYSA-N
XLogP4.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.95
H-Bond Donors ≤ 52
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-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea?
The IUPAC name of 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea (CID 90047623) is 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea.
What is the SMILES notation for 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea?
The canonical SMILES for 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea is COCCCc1ccc(-c2ccc(C(C)(C)NC(=O)NC3(C)CN4CCC3CC4)cc2)cc1.
What is the InChIKey of 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea?
The InChIKey is BDCPDJDFUATNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-27(2,29-26(32)30-28(3)20-31-17-15-25(28)16-18-31)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-5-19-33-4/h7-14,25H,5-6,15-20H2,1-4H3,(H2,29,30,32).
What are the key properties of 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea?
1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea has a molecular weight of 449.64 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea is sourced from PubChem (CID 90047623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).