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

C28H32N4O3 — CID 90467168

IUPAC[4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate
SMILESNC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C28H32N4O3/c29-27(33)24-8-6-7-23(21-24)22-11-13-26(14-12-22)35-28(34)30-15-4-5-16-31-17-19-32(20-18-31)25-9-2-1-3-10-25/h1-3,6-14,21H,4-5,15-20H2,(H2,29,33)(H,30,34)
InChIKeyQDNDGTZHSMYBCZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.14
Rot. Bonds9

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

[4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate (PubChem CID 90467168) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate.

Molecular Properties

Compound Name[4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate
PubChem CID90467168
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name[4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate
SMILESNC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C28H32N4O3/c29-27(33)24-8-6-7-23(21-24)22-11-13-26(14-12-22)35-28(34)30-15-4-5-16-31-17-19-32(20-18-31)25-9-2-1-3-10-25/h1-3,6-14,21H,4-5,15-20H2,(H2,29,33)(H,30,34)
InChIKeyQDNDGTZHSMYBCZ-UHFFFAOYSA-N
XLogP4.14
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.14
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 [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate?
The IUPAC name of [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate (CID 90467168) is [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate.
What is the SMILES notation for [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate?
The canonical SMILES for [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate is NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1.
What is the InChIKey of [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate?
The InChIKey is QDNDGTZHSMYBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c29-27(33)24-8-6-7-23(21-24)22-11-13-26(14-12-22)35-28(34)30-15-4-5-16-31-17-19-32(20-18-31)25-9-2-1-3-10-25/h1-3,6-14,21H,4-5,15-20H2,(H2,29,33)(H,30,34).
What are the key properties of [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate?
[4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carbamoylphenyl)phenyl] N-[4-(4-phenylpiperazin-1-yl)butyl]carbamate is sourced from PubChem (CID 90467168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).