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

C27H29N3O3 — CID 16666631

IUPACmethyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3C)cc2)CC1
InChIInChI=1S/C27H29N3O3/c1-20-8-6-7-11-24(20)26(31)28-22-12-14-23(15-13-22)29-16-18-30(19-17-29)25(27(32)33-2)21-9-4-3-5-10-21/h3-15,25H,16-19H2,1-2H3,(H,28,31)
InChIKeyKHEZPLHUVDITJK-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.28
Rot. Bonds6

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

methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 16666631) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID16666631
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namemethyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3C)cc2)CC1
InChIInChI=1S/C27H29N3O3/c1-20-8-6-7-11-24(20)26(31)28-22-12-14-23(15-13-22)29-16-18-30(19-17-29)25(27(32)33-2)21-9-4-3-5-10-21/h3-15,25H,16-19H2,1-2H3,(H,28,31)
InChIKeyKHEZPLHUVDITJK-UHFFFAOYSA-N
XLogP4.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.28
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-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 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666781
methyl 2-[4-[4-[(3-ethylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58870690
2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid
CID 22499405
4-[4-[(2-methylbenzoyl)amino]phenyl]-N-phenylpiperazine-1-carboxamide
CID 1056962
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
2-[4-(4-benzamidophenyl)piperazin-1-yl]-2-phenylacetic acid
CID 69324155
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 112502796
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate (CID 16666631) is methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3C)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is KHEZPLHUVDITJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-8-6-7-11-24(20)26(31)28-22-12-14-23(15-13-22)29-16-18-30(19-17-29)25(27(32)33-2)21-9-4-3-5-10-21/h3-15,25H,16-19H2,1-2H3,(H,28,31).
What are the key properties of methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 443.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 16666631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).