4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

C30H34N4O5 — CID 46092515

IUPAC4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cccc(C(CN2CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C30H34N4O5/c1-36-25-6-4-5-24(17-25)29(39-21-23-9-7-22(19-31)8-10-23)20-33-13-15-34(16-14-33)30(35)32-27-12-11-26(37-2)18-28(27)38-3/h4-12,17-18,29H,13-16,20-21H2,1-3H3,(H,32,35)
InChIKeyKZNTYSGMYUUKKQ-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.69
Rot. Bonds10

About 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 46092515) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
PubChem CID46092515
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cccc(C(CN2CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C30H34N4O5/c1-36-25-6-4-5-24(17-25)29(39-21-23-9-7-22(19-31)8-10-23)20-33-13-15-34(16-14-33)30(35)32-27-12-11-26(37-2)18-28(27)38-3/h4-12,17-18,29H,13-16,20-21H2,1-3H3,(H,32,35)
InChIKeyKZNTYSGMYUUKKQ-UHFFFAOYSA-N
XLogP4.69
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (CID 46092515) is 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is COc1cccc(C(CN2CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is KZNTYSGMYUUKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-36-25-6-4-5-24(17-25)29(39-21-23-9-7-22(19-31)8-10-23)20-33-13-15-34(16-14-33)30(35)32-27-12-11-26(37-2)18-28(27)38-3/h4-12,17-18,29H,13-16,20-21H2,1-3H3,(H,32,35).
What are the key properties of 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46092515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).