[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate

C29H34N4O3 — CID 90467453

IUPAC[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate
SMILESCc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIInChI=1S/C29H34N4O3/c1-22-7-2-3-10-27(22)33-19-17-32(18-20-33)16-5-4-15-31-29(35)36-26-13-11-23(12-14-26)24-8-6-9-25(21-24)28(30)34/h2-3,6-14,21H,4-5,15-20H2,1H3,(H2,30,34)(H,31,35)
InChIKeyPEBYJPFREGHAND-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.45
Rot. Bonds9

About [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate

[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90467453) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate
PubChem CID90467453
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate
SMILESCc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIInChI=1S/C29H34N4O3/c1-22-7-2-3-10-27(22)33-19-17-32(18-20-33)16-5-4-15-31-29(35)36-26-13-11-23(12-14-26)24-8-6-9-25(21-24)28(30)34/h2-3,6-14,21H,4-5,15-20H2,1H3,(H2,30,34)(H,31,35)
InChIKeyPEBYJPFREGHAND-UHFFFAOYSA-N
XLogP4.45
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.45
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-(2-methylphenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate (CID 90467453) is [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate is Cc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1.
What is the InChIKey of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is PEBYJPFREGHAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-22-7-2-3-10-27(22)33-19-17-32(18-20-33)16-5-4-15-31-29(35)36-26-13-11-23(12-14-26)24-8-6-9-25(21-24)28(30)34/h2-3,6-14,21H,4-5,15-20H2,1H3,(H2,30,34)(H,31,35).
What are the key properties of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate?
[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 486.62 g/mol, XLogP of 4.45, 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-(2-methylphenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90467453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).