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

C32H31N3O3 — CID 22499399

IUPACmethyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H31N3O3/c1-38-32(37)30(25-12-6-3-7-13-25)35-22-20-34(21-23-35)27-18-16-26(17-19-27)33-31(36)29-15-9-8-14-28(29)24-10-4-2-5-11-24/h2-19,30H,20-23H2,1H3,(H,33,36)
InChIKeyYIANAMOJARWNSO-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.64
Rot. Bonds7

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

methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate (PubChem CID 22499399) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
PubChem CID22499399
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Namemethyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H31N3O3/c1-38-32(37)30(25-12-6-3-7-13-25)35-22-20-34(21-23-35)27-18-16-26(17-19-27)33-31(36)29-15-9-8-14-28(29)24-10-4-2-5-11-24/h2-19,30H,20-23H2,1H3,(H,33,36)
InChIKeyYIANAMOJARWNSO-UHFFFAOYSA-N
XLogP5.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.64
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-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666631
methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58870781
methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741451
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773935
methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773934
methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666781
methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58495898
methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58870690
methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353
(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
CID 150996120

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate (CID 22499399) is methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1.
What is the InChIKey of methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?
The InChIKey is YIANAMOJARWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-38-32(37)30(25-12-6-3-7-13-25)35-22-20-34(21-23-35)27-18-16-26(17-19-27)33-31(36)29-15-9-8-14-28(29)24-10-4-2-5-11-24/h2-19,30H,20-23H2,1H3,(H,33,36).
What are the key properties of methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate?
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate has a molecular weight of 505.62 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22499399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).