[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate

C25H25N3O4 — CID 68857508

IUPAC[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCN(c3ccc(NC(=O)Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C25H25N3O4/c1-19(29)31-24-13-11-22(12-14-24)28-17-15-27(16-18-28)21-9-7-20(8-10-21)26-25(30)32-23-5-3-2-4-6-23/h2-14H,15-18H2,1H3,(H,26,30)
InChIKeyQIXSZCKJVNEULN-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.55
Rot. Bonds5

About [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate

[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate (PubChem CID 68857508) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
PubChem CID68857508
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCN(c3ccc(NC(=O)Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C25H25N3O4/c1-19(29)31-24-13-11-22(12-14-24)28-17-15-27(16-18-28)21-9-7-20(8-10-21)26-25(30)32-23-5-3-2-4-6-23/h2-14H,15-18H2,1H3,(H,26,30)
InChIKeyQIXSZCKJVNEULN-UHFFFAOYSA-N
XLogP4.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 4552577
phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate
CID 7084930
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
phenyl N-[4-[4-(ethylcarbamoyl)piperidin-1-yl]phenyl]carbamate
CID 110668148
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)
CID 59119293
CID 157268184
CID 157268184
[4-(phenoxycarbonylamino)phenyl] 2-methylprop-2-enoate
CID 19076921
(4-benzamidophenyl) acetate
CID 34734144
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
phenyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654499

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate?
The IUPAC name of [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate (CID 68857508) is [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2CCN(c3ccc(NC(=O)Oc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate?
The InChIKey is QIXSZCKJVNEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-19(29)31-24-13-11-22(12-14-24)28-17-15-27(16-18-28)21-9-7-20(8-10-21)26-25(30)32-23-5-3-2-4-6-23/h2-14H,15-18H2,1H3,(H,26,30).
What are the key properties of [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate?
[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate has a molecular weight of 431.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate is sourced from PubChem (CID 68857508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).