1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea

C34H48N4O3 — CID 172831021

IUPAC1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea
SMILESCCCCCCNC(=O)N(C)C1C2CCC1CN(CCCC(c1ccc(C#N)cc1)c1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C34H48N4O3/c1-5-6-7-8-19-36-34(39)37(2)33-28-15-16-29(33)24-38(23-28)20-9-10-30(26-13-11-25(22-35)12-14-26)27-17-18-31(40-3)32(21-27)41-4/h11-14,17-18,21,28-30,33H,5-10,15-16,19-20,23-24H2,1-4H3,(H,36,39)
InChIKeyVMYJXBJTYSPZDO-UHFFFAOYSA-N
MW560.78 g/mol
LogP6.42
Rot. Bonds14

About 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea

1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea (PubChem CID 172831021) has the molecular formula C34H48N4O3 and a molecular weight of 560.78 g/mol. Its IUPAC name is 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea.

Molecular Properties

Compound Name1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea
PubChem CID172831021
Molecular FormulaC34H48N4O3
Molecular Weight560.78 g/mol
Exact Mass560.37
IUPAC Name1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea
SMILESCCCCCCNC(=O)N(C)C1C2CCC1CN(CCCC(c1ccc(C#N)cc1)c1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C34H48N4O3/c1-5-6-7-8-19-36-34(39)37(2)33-28-15-16-29(33)24-38(23-28)20-9-10-30(26-13-11-25(22-35)12-14-26)27-17-18-31(40-3)32(21-27)41-4/h11-14,17-18,21,28-30,33H,5-10,15-16,19-20,23-24H2,1-4H3,(H,36,39)
InChIKeyVMYJXBJTYSPZDO-UHFFFAOYSA-N
XLogP6.42
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea?
The IUPAC name of 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea (CID 172831021) is 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea.
What is the SMILES notation for 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea?
The canonical SMILES for 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea is CCCCCCNC(=O)N(C)C1C2CCC1CN(CCCC(c1ccc(C#N)cc1)c1ccc(OC)c(OC)c1)C2.
What is the InChIKey of 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea?
The InChIKey is VMYJXBJTYSPZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O3/c1-5-6-7-8-19-36-34(39)37(2)33-28-15-16-29(33)24-38(23-28)20-9-10-30(26-13-11-25(22-35)12-14-26)27-17-18-31(40-3)32(21-27)41-4/h11-14,17-18,21,28-30,33H,5-10,15-16,19-20,23-24H2,1-4H3,(H,36,39).
What are the key properties of 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea?
1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea has a molecular weight of 560.78 g/mol, XLogP of 6.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea is sourced from PubChem (CID 172831021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).