ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate

C28H37FN4O7 — CID 42709833

IUPACethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C28H37FN4O7/c1-5-40-25(34)18-30-28(36)32-13-10-31(11-14-32)12-15-33(19-20-6-8-22(29)9-7-20)27(35)21-16-23(37-2)26(39-4)24(17-21)38-3/h6-9,16-17H,5,10-15,18-19H2,1-4H3,(H,30,36)
InChIKeyAIVJUBYCTKJIFC-UHFFFAOYSA-N
MW560.62 g/mol
LogP2.38
Rot. Bonds12

About ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate (PubChem CID 42709833) has the molecular formula C28H37FN4O7 and a molecular weight of 560.62 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate
PubChem CID42709833
Molecular FormulaC28H37FN4O7
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Nameethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C28H37FN4O7/c1-5-40-25(34)18-30-28(36)32-13-10-31(11-14-32)12-15-33(19-20-6-8-22(29)9-7-20)27(35)21-16-23(37-2)26(39-4)24(17-21)38-3/h6-9,16-17H,5,10-15,18-19H2,1-4H3,(H,30,36)
InChIKeyAIVJUBYCTKJIFC-UHFFFAOYSA-N
XLogP2.38
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709830
N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709715
N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709716
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42709882
N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 1061079
N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 42709697
N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 5217204
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42711009
3,4,5-trimethoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779334
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate (CID 42709833) is ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate?
The InChIKey is AIVJUBYCTKJIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O7/c1-5-40-25(34)18-30-28(36)32-13-10-31(11-14-32)12-15-33(19-20-6-8-22(29)9-7-20)27(35)21-16-23(37-2)26(39-4)24(17-21)38-3/h6-9,16-17H,5,10-15,18-19H2,1-4H3,(H,30,36).
What are the key properties of ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate has a molecular weight of 560.62 g/mol, XLogP of 2.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 42709833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).