N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide

C25H29ClFN3O4 — CID 138632294

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
SMILESCN(C)c1ccc(CCOCC(=O)NC2=CC(C)(NC(=O)COc3ccc(Cl)c(F)c3)C2)cc1
InChIInChI=1S/C25H29ClFN3O4/c1-25(29-24(32)16-34-20-8-9-21(26)22(27)12-20)13-18(14-25)28-23(31)15-33-11-10-17-4-6-19(7-5-17)30(2)3/h4-9,12-13H,10-11,14-16H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyPYQGKYJRKAWVLM-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.46
Rot. Bonds11

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide (PubChem CID 138632294) has the molecular formula C25H29ClFN3O4 and a molecular weight of 489.98 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
PubChem CID138632294
Molecular FormulaC25H29ClFN3O4
Molecular Weight489.98 g/mol
Exact Mass489.18
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
SMILESCN(C)c1ccc(CCOCC(=O)NC2=CC(C)(NC(=O)COc3ccc(Cl)c(F)c3)C2)cc1
InChIInChI=1S/C25H29ClFN3O4/c1-25(29-24(32)16-34-20-8-9-21(26)22(27)12-20)13-18(14-25)28-23(31)15-33-11-10-17-4-6-19(7-5-17)30(2)3/h4-9,12-13H,10-11,14-16H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyPYQGKYJRKAWVLM-UHFFFAOYSA-N
XLogP3.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[[3-(dimethylamino)phenyl]methoxy]acetamide
CID 155303192
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3-chlorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]acetamide
CID 155302885
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide
CID 138632288
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide
CID 155302750
N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
CID 145398646
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide
CID 138632385
N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 138632654
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155302975
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide (CID 138632294) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide is CN(C)c1ccc(CCOCC(=O)NC2=CC(C)(NC(=O)COc3ccc(Cl)c(F)c3)C2)cc1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide?
The InChIKey is PYQGKYJRKAWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O4/c1-25(29-24(32)16-34-20-8-9-21(26)22(27)12-20)13-18(14-25)28-23(31)15-33-11-10-17-4-6-19(7-5-17)30(2)3/h4-9,12-13H,10-11,14-16H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide has a molecular weight of 489.98 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide is sourced from PubChem (CID 138632294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).