[[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate

C21H31NO3 — CID 88834989

IUPAC[[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate
SMILESCCCOC1(c2ccccc2CCC)CCC(=NOC(=O)CC)CC1
InChIInChI=1S/C21H31NO3/c1-4-9-17-10-7-8-11-19(17)21(24-16-5-2)14-12-18(13-15-21)22-25-20(23)6-3/h7-8,10-11H,4-6,9,12-16H2,1-3H3/b22-18-
InChIKeyFKWGXXDNZMSQNA-PYCFMQQDSA-N
MW345.48 g/mol
LogP5.14
Rot. Bonds8

About [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate

[[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate (PubChem CID 88834989) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate.

Molecular Properties

Compound Name[[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate
PubChem CID88834989
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name[[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate
SMILESCCCOC1(c2ccccc2CCC)CCC(=NOC(=O)CC)CC1
InChIInChI=1S/C21H31NO3/c1-4-9-17-10-7-8-11-19(17)21(24-16-5-2)14-12-18(13-15-21)22-25-20(23)6-3/h7-8,10-11H,4-6,9,12-16H2,1-3H3/b22-18-
InChIKeyFKWGXXDNZMSQNA-PYCFMQQDSA-N
XLogP5.14
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate?
The IUPAC name of [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate (CID 88834989) is [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate.
What is the SMILES notation for [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate?
The canonical SMILES for [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate is CCCOC1(c2ccccc2CCC)CCC(=NOC(=O)CC)CC1.
What is the InChIKey of [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate?
The InChIKey is FKWGXXDNZMSQNA-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H31NO3/c1-4-9-17-10-7-8-11-19(17)21(24-16-5-2)14-12-18(13-15-21)22-25-20(23)6-3/h7-8,10-11H,4-6,9,12-16H2,1-3H3/b22-18-.
What are the key properties of [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate?
[[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate has a molecular weight of 345.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-propoxy-4-(2-propylphenyl)cyclohexylidene]amino] propanoate is sourced from PubChem (CID 88834989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).