N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide

C31H39N3O4 — CID 72547878

IUPACN-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
SMILESCOc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2c(OC)cccc2OC)CC1
InChIInChI=1S/C31H39N3O4/c1-36-27-14-7-6-13-26(27)34-21-19-33(20-22-34)18-9-8-17-30(35)32-23-24-11-4-5-12-25(24)31-28(37-2)15-10-16-29(31)38-3/h4-7,10-16H,8-9,17-23H2,1-3H3,(H,32,35)
InChIKeyJDIXJVWFIJKEQY-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.99
Rot. Bonds12

About N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide

N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide (PubChem CID 72547878) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide.

Molecular Properties

Compound NameN-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
PubChem CID72547878
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC NameN-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
SMILESCOc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2c(OC)cccc2OC)CC1
InChIInChI=1S/C31H39N3O4/c1-36-27-14-7-6-13-26(27)34-21-19-33(20-22-34)18-9-8-17-30(35)32-23-24-11-4-5-12-25(24)31-28(37-2)15-10-16-29(31)38-3/h4-7,10-16H,8-9,17-23H2,1-3H3,(H,32,35)
InChIKeyJDIXJVWFIJKEQY-UHFFFAOYSA-N
XLogP4.99
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide?
The IUPAC name of N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide (CID 72547878) is N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide.
What is the SMILES notation for N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide?
The canonical SMILES for N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide is COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2c(OC)cccc2OC)CC1.
What is the InChIKey of N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide?
The InChIKey is JDIXJVWFIJKEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-36-27-14-7-6-13-26(27)34-21-19-33(20-22-34)18-9-8-17-30(35)32-23-24-11-4-5-12-25(24)31-28(37-2)15-10-16-29(31)38-3/h4-7,10-16H,8-9,17-23H2,1-3H3,(H,32,35).
What are the key properties of N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide?
N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide has a molecular weight of 517.67 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dimethoxyphenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide is sourced from PubChem (CID 72547878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).