[3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate

C26H28N2O3 — CID 35027739

IUPAC[3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIInChI=1S/C26H28N2O3/c27-25(29)23-15-8-13-21(18-23)22-14-9-16-24(19-22)31-26(30)28-17-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-16,18-19H,1-2,4,7,10,17H2,(H2,27,29)(H,28,30)
InChIKeyJMLPLSJWSHVJLP-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.34
Rot. Bonds10

About [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate

[3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate (PubChem CID 35027739) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate
PubChem CID35027739
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name[3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIInChI=1S/C26H28N2O3/c27-25(29)23-15-8-13-21(18-23)22-14-9-16-24(19-22)31-26(30)28-17-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-16,18-19H,1-2,4,7,10,17H2,(H2,27,29)(H,28,30)
InChIKeyJMLPLSJWSHVJLP-UHFFFAOYSA-N
XLogP5.34
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Urb937
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3'-Carbamoyl-biphenyl-3-yl-undecynecarbamate
CID 24860363
[3-(3-carbamoylphenyl)-4-methylphenyl] N-cyclohexylcarbamate
CID 71511803
N-[2-(7-methoxy-3-benzoylnaphth-1-yl)ethyl]acetamide
CID 15289276
3-[4-(2-Acetylaminoethyl)-6-methoxynaphth-2-yl]benzoic acid methyl ester
CID 44579260
[3-(3-carbamoylphenyl)-5-hydroxy-phenyl]N-cyclohexylcarbamate
CID 71506583
3-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2914414
3-({[3-(4-benzoylphenoxy)propyl](methyl)amino}methyl)phenyl N-methylcarbamate
CID 11133811
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CID 10111838

Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate?
The IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate (CID 35027739) is [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate.
What is the SMILES notation for [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate?
The canonical SMILES for [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate is NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate?
The InChIKey is JMLPLSJWSHVJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c27-25(29)23-15-8-13-21(18-23)22-14-9-16-24(19-22)31-26(30)28-17-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-16,18-19H,1-2,4,7,10,17H2,(H2,27,29)(H,28,30).
What are the key properties of [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate?
[3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate has a molecular weight of 416.52 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate is sourced from PubChem (CID 35027739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).