4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide

C20H20ClN3O3 — CID 108923588

IUPAC4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
SMILESN#CCC(=O)Nc1ccccc1CNC(=O)CCCOc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3/c21-16-7-2-4-9-18(16)27-13-5-10-19(25)23-14-15-6-1-3-8-17(15)24-20(26)11-12-22/h1-4,6-9H,5,10-11,13-14H2,(H,23,25)(H,24,26)
InChIKeyBNRIGKUTHPPRHZ-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.67
Rot. Bonds9

About 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide

4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide (PubChem CID 108923588) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
PubChem CID108923588
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
SMILESN#CCC(=O)Nc1ccccc1CNC(=O)CCCOc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3/c21-16-7-2-4-9-18(16)27-13-5-10-19(25)23-14-15-6-1-3-8-17(15)24-20(26)11-12-22/h1-4,6-9H,5,10-11,13-14H2,(H,23,25)(H,24,26)
InChIKeyBNRIGKUTHPPRHZ-UHFFFAOYSA-N
XLogP3.67
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[2-(2-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
CID 20985367
N-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923717
[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931625
2-chloro-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923501
2-cyano-N-[2-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923594
2-cyano-N-[2-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923654
2-cyano-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]acetamide
CID 108923450
4-amino-N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]butanamide
CID 119333075
2-cyano-N-[[2-(3-phenylpropoxy)phenyl]methyl]acetamide
CID 22683914
N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide
CID 22686054
2-cyano-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 168520539
N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108923572

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The IUPAC name of 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide (CID 108923588) is 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The canonical SMILES for 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide is N#CCC(=O)Nc1ccccc1CNC(=O)CCCOc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The InChIKey is BNRIGKUTHPPRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-16-7-2-4-9-18(16)27-13-5-10-19(25)23-14-15-6-1-3-8-17(15)24-20(26)11-12-22/h1-4,6-9H,5,10-11,13-14H2,(H,23,25)(H,24,26).
What are the key properties of 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide has a molecular weight of 385.85 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide is sourced from PubChem (CID 108923588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).