[2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate

C29H36ClNO3 — CID 123938551

IUPAC[2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate
SMILESCCCCCCCCCCC#Cc1ccc(CN(CCc2cccc(Cl)c2)OC(=O)C=O)cc1
InChIInChI=1S/C29H36ClNO3/c1-2-3-4-5-6-7-8-9-10-11-13-25-16-18-27(19-17-25)23-31(34-29(33)24-32)21-20-26-14-12-15-28(30)22-26/h12,14-19,22,24H,2-10,20-21,23H2,1H3
InChIKeyLUCOBAICFVCAQP-UHFFFAOYSA-N
MW482.06 g/mol
LogP6.92
Rot. Bonds15

About [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate

[2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate (PubChem CID 123938551) has the molecular formula C29H36ClNO3 and a molecular weight of 482.06 g/mol. Its IUPAC name is [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate
PubChem CID123938551
Molecular FormulaC29H36ClNO3
Molecular Weight482.06 g/mol
Exact Mass481.24
IUPAC Name[2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate
SMILESCCCCCCCCCCC#Cc1ccc(CN(CCc2cccc(Cl)c2)OC(=O)C=O)cc1
InChIInChI=1S/C29H36ClNO3/c1-2-3-4-5-6-7-8-9-10-11-13-25-16-18-27(19-17-25)23-31(34-29(33)24-32)21-20-26-14-12-15-28(30)22-26/h12,14-19,22,24H,2-10,20-21,23H2,1H3
InChIKeyLUCOBAICFVCAQP-UHFFFAOYSA-N
XLogP6.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.06
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate?
The IUPAC name of [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate (CID 123938551) is [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate.
What is the SMILES notation for [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate?
The canonical SMILES for [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate is CCCCCCCCCCC#Cc1ccc(CN(CCc2cccc(Cl)c2)OC(=O)C=O)cc1.
What is the InChIKey of [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate?
The InChIKey is LUCOBAICFVCAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClNO3/c1-2-3-4-5-6-7-8-9-10-11-13-25-16-18-27(19-17-25)23-31(34-29(33)24-32)21-20-26-14-12-15-28(30)22-26/h12,14-19,22,24H,2-10,20-21,23H2,1H3.
What are the key properties of [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate?
[2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate has a molecular weight of 482.06 g/mol, XLogP of 6.92, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate is sourced from PubChem (CID 123938551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).