[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate

C25H29N5O3 — CID 155555589

IUPAC[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
SMILESNC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C25H29N5O3/c26-24(31)20-10-13-30(19-20)22-8-4-9-23(18-22)33-25(32)27-11-5-12-28-14-16-29(17-15-28)21-6-2-1-3-7-21/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H2,26,31)(H,27,32)
InChIKeyWHJLICHULFVCIM-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.88
Rot. Bonds8

About [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate

[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate (PubChem CID 155555589) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
PubChem CID155555589
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
SMILESNC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C25H29N5O3/c26-24(31)20-10-13-30(19-20)22-8-4-9-23(18-22)33-25(32)27-11-5-12-28-14-16-29(17-15-28)21-6-2-1-3-7-21/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H2,26,31)(H,27,32)
InChIKeyWHJLICHULFVCIM-UHFFFAOYSA-N
XLogP2.88
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(4-phenylpiperazin-1-yl)propyl]carbamate?
The IUPAC name of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate (CID 155555589) is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate.
What is the SMILES notation for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate?
The canonical SMILES for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate is NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1.
What is the InChIKey of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate?
The InChIKey is WHJLICHULFVCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c26-24(31)20-10-13-30(19-20)22-8-4-9-23(18-22)33-25(32)27-11-5-12-28-14-16-29(17-15-28)21-6-2-1-3-7-21/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H2,26,31)(H,27,32).
What are the key properties of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate?
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate is sourced from PubChem (CID 155555589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).