N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide

C39H53ClN2O3 — CID 102601453

IUPACN-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(Oc2ccccc2)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C39H53ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-41-33-29-27-32(28-30-33)37(43)38(45-34-23-18-17-19-24-34)39(44)42-36-26-21-20-25-35(36)40/h17-21,23-30,38,41H,2-16,22,31H2,1H3,(H,42,44)
InChIKeyDEQRLTIYYOTDKR-UHFFFAOYSA-N
MW633.32 g/mol
LogP11.28
Rot. Bonds24

About N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide

N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide (PubChem CID 102601453) has the molecular formula C39H53ClN2O3 and a molecular weight of 633.32 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide
PubChem CID102601453
Molecular FormulaC39H53ClN2O3
Molecular Weight633.32 g/mol
Exact Mass632.37
IUPAC NameN-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(Oc2ccccc2)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C39H53ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-41-33-29-27-32(28-30-33)37(43)38(45-34-23-18-17-19-24-34)39(44)42-36-26-21-20-25-35(36)40/h17-21,23-30,38,41H,2-16,22,31H2,1H3,(H,42,44)
InChIKeyDEQRLTIYYOTDKR-UHFFFAOYSA-N
XLogP11.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.32
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione
CID 21318895
2-[4-(hexadecylamino)benzoyl]propanedioic acid
CID 21318755
N-(2-chlorophenyl)-2-phenoxypropanamide
CID 2897832
(2R)-N-(2-chlorophenyl)-2-phenoxypropanamide
CID 837154
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
CID 43129191
N-(2-chlorophenyl)-2-(4-fluorophenoxy)butanamide
CID 46771035
N'-(2-chlorophenyl)-N-nonyloxamide
CID 126275868
N-(2-chlorophenyl)-4-(octanoylamino)benzamide
CID 171980600
N-[2-chloro-4-(heptylamino)phenyl]acetamide
CID 43690209
N-[2-chloro-4-(hexylamino)phenyl]acetamide
CID 43690140
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide (CID 102601453) is N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide is CCCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(Oc2ccccc2)C(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide?
The InChIKey is DEQRLTIYYOTDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-41-33-29-27-32(28-30-33)37(43)38(45-34-23-18-17-19-24-34)39(44)42-36-26-21-20-25-35(36)40/h17-21,23-30,38,41H,2-16,22,31H2,1H3,(H,42,44).
What are the key properties of N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide?
N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide has a molecular weight of 633.32 g/mol, XLogP of 11.28, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide is sourced from PubChem (CID 102601453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).