2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C26H31ClN2O3 — CID 133148738

IUPAC2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCC(C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C26H31ClN2O3/c1-20(26(31)28-17-16-21-10-4-2-5-11-21)29(18-22-12-6-3-7-13-22)25(30)19-32-24-15-9-8-14-23(24)27/h3,6-10,12-15,20H,2,4-5,11,16-19H2,1H3,(H,28,31)
InChIKeyPFYPDUVMQDWQRM-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.14
Rot. Bonds10

About 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 133148738) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID133148738
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCC(C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C26H31ClN2O3/c1-20(26(31)28-17-16-21-10-4-2-5-11-21)29(18-22-12-6-3-7-13-22)25(30)19-32-24-15-9-8-14-23(24)27/h3,6-10,12-15,20H,2,4-5,11,16-19H2,1H3,(H,28,31)
InChIKeyPFYPDUVMQDWQRM-UHFFFAOYSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
CID 133236897
(2S)-2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100645001
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132658928
2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214188
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133149631
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132661900
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
CID 133149737
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 133149255
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489
2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211484
(2S)-2-(2-chlorophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]butanamide
CID 92674991
(2R)-2-(2-chlorophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]butanamide
CID 92674990

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 133148738) is 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is CC(C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl.
What is the InChIKey of 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is PFYPDUVMQDWQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-20(26(31)28-17-16-21-10-4-2-5-11-21)29(18-22-12-6-3-7-13-22)25(30)19-32-24-15-9-8-14-23(24)27/h3,6-10,12-15,20H,2,4-5,11,16-19H2,1H3,(H,28,31).
What are the key properties of 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 455.00 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 133148738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).