N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide

C25H31ClN2O3 — CID 42706790

IUPACN-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide
SMILESO=C(COc1ccc(Cl)cc1)NCCCN(C(=O)CCC1CCCC1)c1ccccc1
InChIInChI=1S/C25H31ClN2O3/c26-21-12-14-23(15-13-21)31-19-24(29)27-17-6-18-28(22-9-2-1-3-10-22)25(30)16-11-20-7-4-5-8-20/h1-3,9-10,12-15,20H,4-8,11,16-19H2,(H,27,29)
InChIKeyIROATWKXHJWXQE-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.23
Rot. Bonds11

About N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide

N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide (PubChem CID 42706790) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide
PubChem CID42706790
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC NameN-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide
SMILESO=C(COc1ccc(Cl)cc1)NCCCN(C(=O)CCC1CCCC1)c1ccccc1
InChIInChI=1S/C25H31ClN2O3/c26-21-12-14-23(15-13-21)31-19-24(29)27-17-6-18-28(22-9-2-1-3-10-22)25(30)16-11-20-7-4-5-8-20/h1-3,9-10,12-15,20H,4-8,11,16-19H2,(H,27,29)
InChIKeyIROATWKXHJWXQE-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide?
The IUPAC name of N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide (CID 42706790) is N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide.
What is the SMILES notation for N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide?
The canonical SMILES for N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide is O=C(COc1ccc(Cl)cc1)NCCCN(C(=O)CCC1CCCC1)c1ccccc1.
What is the InChIKey of N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide?
The InChIKey is IROATWKXHJWXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c26-21-12-14-23(15-13-21)31-19-24(29)27-17-6-18-28(22-9-2-1-3-10-22)25(30)16-11-20-7-4-5-8-20/h1-3,9-10,12-15,20H,4-8,11,16-19H2,(H,27,29).
What are the key properties of N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide?
N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide has a molecular weight of 442.99 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-3-cyclopentyl-N-phenylpropanamide is sourced from PubChem (CID 42706790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).