3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate

C19H27NO3 — CID 4779106

IUPAC3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C19H27NO3/c21-18(20-17-11-5-2-6-12-17)13-14-19(22)23-15-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17H,2,5-7,10-15H2,(H,20,21)
InChIKeyFDHXSSSAJPPWKM-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.39
Rot. Bonds8

About 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate

3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 4779106) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID4779106
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C19H27NO3/c21-18(20-17-11-5-2-6-12-17)13-14-19(22)23-15-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17H,2,5-7,10-15H2,(H,20,21)
InChIKeyFDHXSSSAJPPWKM-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.39
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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Related Compounds

3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934795
benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate
CID 134398280
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
N-cyclohexyl-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54828224
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-[4-(cyclopropylamino)-4-oxobutanoyl]oxyethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 59002737
bis(3-phenylpropyl) decanedioate
CID 91710064
N-(azepan-4-yl)-4-phenylbutanamide
CID 105059135
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate
CID 4934424

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate (CID 4779106) is 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)NC1CCCCC1.
What is the InChIKey of 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is FDHXSSSAJPPWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c21-18(20-17-11-5-2-6-12-17)13-14-19(22)23-15-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17H,2,5-7,10-15H2,(H,20,21).
What are the key properties of 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate?
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 317.43 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 4779106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).