[3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate

C16H19N3O3 — CID 46916515

IUPAC[3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIInChI=1S/C16H19N3O3/c1-2-3-8-18-16(21)22-14-6-4-5-13(10-14)19-9-7-12(11-19)15(17)20/h4-7,9-11H,2-3,8H2,1H3,(H2,17,20)(H,18,21)
InChIKeyZDPMSFHEMKJZPL-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.46
Rot. Bonds6

About [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate

[3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate (PubChem CID 46916515) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate
PubChem CID46916515
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIInChI=1S/C16H19N3O3/c1-2-3-8-18-16(21)22-14-6-4-5-13(10-14)19-9-7-12(11-19)15(17)20/h4-7,9-11H,2-3,8H2,1H3,(H2,17,20)(H,18,21)
InChIKeyZDPMSFHEMKJZPL-UHFFFAOYSA-N
XLogP2.46
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.46
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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Related Compounds

[3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate
CID 46916514
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate
CID 66671848
N-(3-methoxyphenyl)nicotinamide
CID 668900
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-cyclohexylcarbamate
CID 46916517
3-(Pyridine-3-amido)phenyl pyridine-3-carboxylate
CID 5145407
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]carbamate
CID 60199625
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 60199626
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-[2-(2,4-difluorophenoxy)ethoxy]ethyl]carbamate
CID 60199627
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-[2-(2,4,6-trifluorophenoxy)ethoxy]ethyl]carbamate
CID 60199628
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(2-phenoxyethoxy)ethyl]carbamate
CID 60202104
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 155536374
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
CID 155555589

Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate?
The IUPAC name of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate (CID 46916515) is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate.
What is the SMILES notation for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate?
The canonical SMILES for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1.
What is the InChIKey of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate?
The InChIKey is ZDPMSFHEMKJZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-3-8-18-16(21)22-14-6-4-5-13(10-14)19-9-7-12(11-19)15(17)20/h4-7,9-11H,2-3,8H2,1H3,(H2,17,20)(H,18,21).
What are the key properties of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate?
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-butylcarbamate has a molecular weight of 301.35 g/mol, XLogP of 2.46, 6 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-butylcarbamate is sourced from PubChem (CID 46916515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).