[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate

C27H35NO3 — CID 118235221

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
SMILESO=C(Cc1ccc(CCCCc2ccccc2)cc1)NOC(=O)CCC1CCCCC1
InChIInChI=1S/C27H35NO3/c29-26(28-31-27(30)20-19-23-11-5-2-6-12-23)21-25-17-15-24(16-18-25)14-8-7-13-22-9-3-1-4-10-22/h1,3-4,9-10,15-18,23H,2,5-8,11-14,19-21H2,(H,28,29)
InChIKeyMXUHCBQMSMGJGO-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.73
Rot. Bonds10

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate (PubChem CID 118235221) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
PubChem CID118235221
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
SMILESO=C(Cc1ccc(CCCCc2ccccc2)cc1)NOC(=O)CCC1CCCCC1
InChIInChI=1S/C27H35NO3/c29-26(28-31-27(30)20-19-23-11-5-2-6-12-23)21-25-17-15-24(16-18-25)14-8-7-13-22-9-3-1-4-10-22/h1,3-4,9-10,15-18,23H,2,5-8,11-14,19-21H2,(H,28,29)
InChIKeyMXUHCBQMSMGJGO-UHFFFAOYSA-N
XLogP5.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
CID 118235237
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
methane;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6-amino-5-oxoheptanoate
CID 158279247
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-phenylacetate
CID 55319435
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
N-cyclopentyloxy-2-phenylacetamide
CID 83202949
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
3-phenylpropyl N-(3-cycloheptylpropyl)carbamate
CID 54329594
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate (CID 118235221) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate is O=C(Cc1ccc(CCCCc2ccccc2)cc1)NOC(=O)CCC1CCCCC1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate?
The InChIKey is MXUHCBQMSMGJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c29-26(28-31-27(30)20-19-23-11-5-2-6-12-23)21-25-17-15-24(16-18-25)14-8-7-13-22-9-3-1-4-10-22/h1,3-4,9-10,15-18,23H,2,5-8,11-14,19-21H2,(H,28,29).
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate has a molecular weight of 421.58 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate is sourced from PubChem (CID 118235221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).