3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid

C19H23NO3 — CID 123547114

IUPAC3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid
SMILESCOC(Cc1cccc(CCCNC(=O)O)c1)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-23-18(17-10-3-2-4-11-17)14-16-8-5-7-15(13-16)9-6-12-20-19(21)22/h2-5,7-8,10-11,13,18,20H,6,9,12,14H2,1H3,(H,21,22)
InChIKeyZZMVEYCXXLIMHJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.82
Rot. Bonds8

About 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid

3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid (PubChem CID 123547114) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid.

Molecular Properties

Compound Name3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid
PubChem CID123547114
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid
SMILESCOC(Cc1cccc(CCCNC(=O)O)c1)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-23-18(17-10-3-2-4-11-17)14-16-8-5-7-15(13-16)9-6-12-20-19(21)22/h2-5,7-8,10-11,13,18,20H,6,9,12,14H2,1H3,(H,21,22)
InChIKeyZZMVEYCXXLIMHJ-UHFFFAOYSA-N
XLogP3.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-[methyl(methylsulfonyl)amino]-N-[3-(3-methylphenyl)propyl]-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid?
The IUPAC name of 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid (CID 123547114) is 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid.
What is the SMILES notation for 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid?
The canonical SMILES for 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid is COC(Cc1cccc(CCCNC(=O)O)c1)c1ccccc1.
What is the InChIKey of 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid?
The InChIKey is ZZMVEYCXXLIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-23-18(17-10-3-2-4-11-17)14-16-8-5-7-15(13-16)9-6-12-20-19(21)22/h2-5,7-8,10-11,13,18,20H,6,9,12,14H2,1H3,(H,21,22).
What are the key properties of 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid?
3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid has a molecular weight of 313.40 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid is sourced from PubChem (CID 123547114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).