1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate

C38H53N3O4 — CID 158943234

IUPAC1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCN(C)c1ccc(C(C)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)C(=O)OC
InChIInChI=1S/C38H53N3O4/c1-12-37(4,35(43)44-11)27-36(2,3)34(42)45-26-25-41(10)33-23-17-30(18-24-33)38(5,28-13-19-31(20-14-28)39(6)7)29-15-21-32(22-16-29)40(8)9/h13-24H,12,25-27H2,1-11H3
InChIKeyVOPMGWNLZHGPJG-UHFFFAOYSA-N
MW615.86 g/mol
LogP7.16
Rot. Bonds14

About 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 158943234) has the molecular formula C38H53N3O4 and a molecular weight of 615.86 g/mol. Its IUPAC name is 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID158943234
Molecular FormulaC38H53N3O4
Molecular Weight615.86 g/mol
Exact Mass615.40
IUPAC Name1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCN(C)c1ccc(C(C)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)C(=O)OC
InChIInChI=1S/C38H53N3O4/c1-12-37(4,35(43)44-11)27-36(2,3)34(42)45-26-25-41(10)33-23-17-30(18-24-33)38(5,28-13-19-31(20-14-28)39(6)7)29-15-21-32(22-16-29)40(8)9/h13-24H,12,25-27H2,1-11H3
InChIKeyVOPMGWNLZHGPJG-UHFFFAOYSA-N
XLogP7.16
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 158943234) is 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCN(C)c1ccc(C(C)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)C(=O)OC.
What is the InChIKey of 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is VOPMGWNLZHGPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O4/c1-12-37(4,35(43)44-11)27-36(2,3)34(42)45-26-25-41(10)33-23-17-30(18-24-33)38(5,28-13-19-31(20-14-28)39(6)7)29-15-21-32(22-16-29)40(8)9/h13-24H,12,25-27H2,1-11H3.
What are the key properties of 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 615.86 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 158943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).