methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate

C38H52N2O3 — CID 11376724

IUPACmethyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
SMILESCCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C38H52N2O3/c1-5-8-11-12-31-13-23-36(24-14-31)38(42)40(28-27-39(25-9-6-2)26-10-7-3)30-33-17-21-35(22-18-33)34-19-15-32(16-20-34)29-37(41)43-4/h13-24H,5-12,25-30H2,1-4H3
InChIKeyOMHINHHMZYKPLC-UHFFFAOYSA-N
MW584.85 g/mol
LogP8.35
Rot. Bonds19

About methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate

methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate (PubChem CID 11376724) has the molecular formula C38H52N2O3 and a molecular weight of 584.85 g/mol. Its IUPAC name is methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
PubChem CID11376724
Molecular FormulaC38H52N2O3
Molecular Weight584.85 g/mol
Exact Mass584.40
IUPAC Namemethyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
SMILESCCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C38H52N2O3/c1-5-8-11-12-31-13-23-36(24-14-31)38(42)40(28-27-39(25-9-6-2)26-10-7-3)30-33-17-21-35(22-18-33)34-19-15-32(16-20-34)29-37(41)43-4/h13-24H,5-12,25-30H2,1-4H3
InChIKeyOMHINHHMZYKPLC-UHFFFAOYSA-N
XLogP8.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate (CID 11376724) is methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate is CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate?
The InChIKey is OMHINHHMZYKPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O3/c1-5-8-11-12-31-13-23-36(24-14-31)38(42)40(28-27-39(25-9-6-2)26-10-7-3)30-33-17-21-35(22-18-33)34-19-15-32(16-20-34)29-37(41)43-4/h13-24H,5-12,25-30H2,1-4H3.
What are the key properties of methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate?
methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate has a molecular weight of 584.85 g/mol, XLogP of 8.35, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate is sourced from PubChem (CID 11376724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).