methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate

C34H35N3O3 — CID 58741451

IUPACmethyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H35N3O3/c1-36(32(34(39)40-2)26-13-7-4-8-14-26)28-21-23-37(24-22-28)29-19-17-27(18-20-29)35-33(38)31-16-10-9-15-30(31)25-11-5-3-6-12-25/h3-20,28,32H,21-24H2,1-2H3,(H,35,38)
InChIKeyOMBJSLHEQXNYME-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.42
Rot. Bonds8

About methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate

methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate (PubChem CID 58741451) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
PubChem CID58741451
Molecular FormulaC34H35N3O3
Molecular Weight533.67 g/mol
Exact Mass533.27
IUPAC Namemethyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H35N3O3/c1-36(32(34(39)40-2)26-13-7-4-8-14-26)28-21-23-37(24-22-28)29-19-17-27(18-20-29)35-33(38)31-16-10-9-15-30(31)25-11-5-3-6-12-25/h3-20,28,32H,21-24H2,1-2H3,(H,35,38)
InChIKeyOMBJSLHEQXNYME-UHFFFAOYSA-N
XLogP6.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.42
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

ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide
CID 89185167
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide
CID 20773857
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3,5-dichlorophenyl)benzamide
CID 20773823
2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 20773824
methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666631
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
ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate (CID 58741451) is methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate is COC(=O)C(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1.
What is the InChIKey of methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate?
The InChIKey is OMBJSLHEQXNYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-36(32(34(39)40-2)26-13-7-4-8-14-26)28-21-23-37(24-22-28)29-19-17-27(18-20-29)35-33(38)31-16-10-9-15-30(31)25-11-5-3-6-12-25/h3-20,28,32H,21-24H2,1-2H3,(H,35,38).
What are the key properties of methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate?
methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate has a molecular weight of 533.67 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate is sourced from PubChem (CID 58741451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).