[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate

C24H27N3O3 — CID 66671848

IUPAC[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate
SMILESNC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIInChI=1S/C24H27N3O3/c25-23(28)20-14-16-27(18-20)21-12-8-13-22(17-21)30-24(29)26-15-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-14,16-18H,1-2,4,7,9,15H2,(H2,25,28)(H,26,29)
InChIKeyACYWZPXRNUHROM-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.47
Rot. Bonds10

About [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate

[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate (PubChem CID 66671848) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate
PubChem CID66671848
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate
SMILESNC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIInChI=1S/C24H27N3O3/c25-23(28)20-14-16-27(18-20)21-12-8-13-22(17-21)30-24(29)26-15-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-14,16-18H,1-2,4,7,9,15H2,(H2,25,28)(H,26,29)
InChIKeyACYWZPXRNUHROM-UHFFFAOYSA-N
XLogP4.47
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate?
The IUPAC name of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate (CID 66671848) is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate.
What is the SMILES notation for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate?
The canonical SMILES for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate is NC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1.
What is the InChIKey of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate?
The InChIKey is ACYWZPXRNUHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c25-23(28)20-14-16-27(18-20)21-12-8-13-22(17-21)30-24(29)26-15-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-14,16-18H,1-2,4,7,9,15H2,(H2,25,28)(H,26,29).
What are the key properties of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate?
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate has a molecular weight of 405.50 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate is sourced from PubChem (CID 66671848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).