methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate

C31H30N4O3 — CID 20773958

IUPACmethyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccncc3)cc2)CC1
InChIInChI=1S/C31H30N4O3/c1-38-31(37)29(24-7-3-2-4-8-24)35-21-19-34(20-22-35)26-13-11-25(12-14-26)33-30(36)28-10-6-5-9-27(28)23-15-17-32-18-16-23/h2-18,29H,19-22H2,1H3,(H,33,36)
InChIKeyAGRKYGCNRKSAJV-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.04
Rot. Bonds7

About methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate

methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate (PubChem CID 20773958) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
PubChem CID20773958
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Namemethyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccncc3)cc2)CC1
InChIInChI=1S/C31H30N4O3/c1-38-31(37)29(24-7-3-2-4-8-24)35-21-19-34(20-22-35)26-13-11-25(12-14-26)33-30(36)28-10-6-5-9-27(28)23-15-17-32-18-16-23/h2-18,29H,19-22H2,1H3,(H,33,36)
InChIKeyAGRKYGCNRKSAJV-UHFFFAOYSA-N
XLogP5.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate (CID 20773958) is methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccncc3)cc2)CC1.
What is the InChIKey of methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?
The InChIKey is AGRKYGCNRKSAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-38-31(37)29(24-7-3-2-4-8-24)35-21-19-34(20-22-35)26-13-11-25(12-14-26)33-30(36)28-10-6-5-9-27(28)23-15-17-32-18-16-23/h2-18,29H,19-22H2,1H3,(H,33,36).
What are the key properties of methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?
methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate has a molecular weight of 506.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 20773958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).