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

C27H26N4O3 — CID 58870781

IUPACmethyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILES[C-]#[N+]c1ccccc1C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H26N4O3/c1-28-24-11-7-6-10-23(24)26(32)29-21-12-14-22(15-13-21)30-16-18-31(19-17-30)25(27(33)34-2)20-8-4-3-5-9-20/h3-15,25H,16-19H2,2H3,(H,29,32)
InChIKeyNPEUIXDSNPVUBM-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.53
Rot. Bonds6

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

methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 58870781) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID58870781
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namemethyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILES[C-]#[N+]c1ccccc1C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H26N4O3/c1-28-24-11-7-6-10-23(24)26(32)29-21-12-14-22(15-13-21)30-16-18-31(19-17-30)25(27(33)34-2)20-8-4-3-5-9-20/h3-15,25H,16-19H2,2H3,(H,29,32)
InChIKeyNPEUIXDSNPVUBM-UHFFFAOYSA-N
XLogP4.53
TPSA66.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
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
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
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154
2-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960710
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58495898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate (CID 58870781) is methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate is [C-]#[N+]c1ccccc1C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is NPEUIXDSNPVUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-28-24-11-7-6-10-23(24)26(32)29-21-12-14-22(15-13-21)30-16-18-31(19-17-30)25(27(33)34-2)20-8-4-3-5-9-20/h3-15,25H,16-19H2,2H3,(H,29,32).
What are the key properties of methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 454.53 g/mol, XLogP of 4.53, 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-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 58870781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).