1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

C29H36Cl2N2O4 — CID 122471846

IUPAC1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(CC2CCCCC2)C(C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C29H36Cl2N2O4/c1-20(23-9-10-24(30)25(31)17-23)32(18-21-6-4-3-5-7-21)19-22-8-11-26(27(16-22)36-2)37-15-14-33-28(34)12-13-29(33)35/h8-11,16-17,20-21H,3-7,12-15,18-19H2,1-2H3
InChIKeyBUKQSKUABCEUIH-UHFFFAOYSA-N
MW547.52 g/mol
LogP6.67
Rot. Bonds11

About 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 122471846) has the molecular formula C29H36Cl2N2O4 and a molecular weight of 547.52 g/mol. Its IUPAC name is 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID122471846
Molecular FormulaC29H36Cl2N2O4
Molecular Weight547.52 g/mol
Exact Mass546.21
IUPAC Name1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(CC2CCCCC2)C(C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C29H36Cl2N2O4/c1-20(23-9-10-24(30)25(31)17-23)32(18-21-6-4-3-5-7-21)19-22-8-11-26(27(16-22)36-2)37-15-14-33-28(34)12-13-29(33)35/h8-11,16-17,20-21H,3-7,12-15,18-19H2,1-2H3
InChIKeyBUKQSKUABCEUIH-UHFFFAOYSA-N
XLogP6.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71572192
CID 71572192
CID 71586204
CID 71586204
CID 71586303
CID 71586303
CID 71586392
CID 71586392
CID 72549347
CID 72549347
CID 72550475
CID 72550475
CID 72550699
CID 72550699
CID 89610683
CID 89610683
CID 90014472
CID 90014472
CID 90014508
CID 90014508
CID 90014551
CID 90014551
CID 90066098
CID 90066098

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 122471846) is 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is COc1cc(CN(CC2CCCCC2)C(C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is BUKQSKUABCEUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N2O4/c1-20(23-9-10-24(30)25(31)17-23)32(18-21-6-4-3-5-7-21)19-22-8-11-26(27(16-22)36-2)37-15-14-33-28(34)12-13-29(33)35/h8-11,16-17,20-21H,3-7,12-15,18-19H2,1-2H3.
What are the key properties of 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 547.52 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[cyclohexylmethyl-[1-(3,4-dichlorophenyl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).