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

C27H30N4O3 — CID 90466571

IUPAC[3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C27H30N4O3/c28-26(32)23-9-4-7-21(19-23)22-8-5-12-25(20-22)34-27(33)29-13-6-14-30-15-17-31(18-16-30)24-10-2-1-3-11-24/h1-5,7-12,19-20H,6,13-18H2,(H2,28,32)(H,29,33)
InChIKeyXVXXUEGVEYMXOM-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.75
Rot. Bonds8

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

[3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate (PubChem CID 90466571) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
PubChem CID90466571
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name[3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C27H30N4O3/c28-26(32)23-9-4-7-21(19-23)22-8-5-12-25(20-22)34-27(33)29-13-6-14-30-15-17-31(18-16-30)24-10-2-1-3-11-24/h1-5,7-12,19-20H,6,13-18H2,(H2,28,32)(H,29,33)
InChIKeyXVXXUEGVEYMXOM-UHFFFAOYSA-N
XLogP3.75
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate?
The IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate (CID 90466571) is [3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate.
What is the SMILES notation for [3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate?
The canonical SMILES for [3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate is NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate?
The InChIKey is XVXXUEGVEYMXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c28-26(32)23-9-4-7-21(19-23)22-8-5-12-25(20-22)34-27(33)29-13-6-14-30-15-17-31(18-16-30)24-10-2-1-3-11-24/h1-5,7-12,19-20H,6,13-18H2,(H2,28,32)(H,29,33).
What are the key properties of [3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate?
[3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate has a molecular weight of 458.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate is sourced from PubChem (CID 90466571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).