[2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate

C30H45Cl2N3O2 — CID 68797097

IUPAC[2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate
SMILESCCCN(CCC)CCC(CCN(CCC)CCC)C(=O)Oc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C30H45Cl2N3O2/c1-5-18-34(19-6-2)22-16-24(17-23-35(20-7-3)21-8-4)30(36)37-28-15-10-9-14-27(28)33-29-25(31)12-11-13-26(29)32/h9-15,24,33H,5-8,16-23H2,1-4H3
InChIKeyNFPIOOZUWDMARX-UHFFFAOYSA-N
MW550.62 g/mol
LogP8.28
Rot. Bonds18

About [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate

[2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate (PubChem CID 68797097) has the molecular formula C30H45Cl2N3O2 and a molecular weight of 550.62 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate
PubChem CID68797097
Molecular FormulaC30H45Cl2N3O2
Molecular Weight550.62 g/mol
Exact Mass549.29
IUPAC Name[2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate
SMILESCCCN(CCC)CCC(CCN(CCC)CCC)C(=O)Oc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C30H45Cl2N3O2/c1-5-18-34(19-6-2)22-16-24(17-23-35(20-7-3)21-8-4)30(36)37-28-15-10-9-14-27(28)33-29-25(31)12-11-13-26(29)32/h9-15,24,33H,5-8,16-23H2,1-4H3
InChIKeyNFPIOOZUWDMARX-UHFFFAOYSA-N
XLogP8.28
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate?
The IUPAC name of [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate (CID 68797097) is [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate?
The canonical SMILES for [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate is CCCN(CCC)CCC(CCN(CCC)CCC)C(=O)Oc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate?
The InChIKey is NFPIOOZUWDMARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45Cl2N3O2/c1-5-18-34(19-6-2)22-16-24(17-23-35(20-7-3)21-8-4)30(36)37-28-15-10-9-14-27(28)33-29-25(31)12-11-13-26(29)32/h9-15,24,33H,5-8,16-23H2,1-4H3.
What are the key properties of [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate?
[2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate has a molecular weight of 550.62 g/mol, XLogP of 8.28, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)phenyl] 4-(dipropylamino)-2-[2-(dipropylamino)ethyl]butanoate is sourced from PubChem (CID 68797097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).