methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate

C28H31N3O3 — CID 58870690

IUPACmethyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCc1cccc(C(=O)Nc2ccc(N3CCN(C(C(=O)OC)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C28H31N3O3/c1-3-21-8-7-11-23(20-21)27(32)29-24-12-14-25(15-13-24)30-16-18-31(19-17-30)26(28(33)34-2)22-9-5-4-6-10-22/h4-15,20,26H,3,16-19H2,1-2H3,(H,29,32)
InChIKeyONVNCUVMNSDITI-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.54
Rot. Bonds7

About methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 58870690) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID58870690
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Namemethyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCc1cccc(C(=O)Nc2ccc(N3CCN(C(C(=O)OC)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C28H31N3O3/c1-3-21-8-7-11-23(20-21)27(32)29-24-12-14-25(15-13-24)30-16-18-31(19-17-30)26(28(33)34-2)22-9-5-4-6-10-22/h4-15,20,26H,3,16-19H2,1-2H3,(H,29,32)
InChIKeyONVNCUVMNSDITI-UHFFFAOYSA-N
XLogP4.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666781
methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666631
2-[4-(4-benzamidophenyl)piperazin-1-yl]-2-phenylacetic acid
CID 69324155
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58870781
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide
CID 7085466
N-(3-acetylphenyl)-2-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55351073
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate (CID 58870690) is methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate is CCc1cccc(C(=O)Nc2ccc(N3CCN(C(C(=O)OC)c4ccccc4)CC3)cc2)c1.
What is the InChIKey of methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is ONVNCUVMNSDITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-21-8-7-11-23(20-21)27(32)29-24-12-14-25(15-13-24)30-16-18-31(19-17-30)26(28(33)34-2)22-9-5-4-6-10-22/h4-15,20,26H,3,16-19H2,1-2H3,(H,29,32).
What are the key properties of methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 457.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 58870690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).