methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate

C18H25NO3 — CID 51354592

IUPACmethyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1C(=O)NCCCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-22-18(21)16-12-6-5-11-15(16)17(20)19-13-7-10-14-8-3-2-4-9-14/h2-4,8-9,15-16H,5-7,10-13H2,1H3,(H,19,20)
InChIKeyPREFRLDAMMORLW-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate

methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate (PubChem CID 51354592) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
PubChem CID51354592
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1C(=O)NCCCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-22-18(21)16-12-6-5-11-15(16)17(20)19-13-7-10-14-8-3-2-4-9-14/h2-4,8-9,15-16H,5-7,10-13H2,1H3,(H,19,20)
InChIKeyPREFRLDAMMORLW-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate (CID 51354592) is methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate is COC(=O)C1CCCCC1C(=O)NCCCc1ccccc1.
What is the InChIKey of methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate?
The InChIKey is PREFRLDAMMORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-22-18(21)16-12-6-5-11-15(16)17(20)19-13-7-10-14-8-3-2-4-9-14/h2-4,8-9,15-16H,5-7,10-13H2,1H3,(H,19,20).
What are the key properties of methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate?
methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 51354592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).