ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate

C31H31N3O3 — CID 11511564

IUPACethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C31H31N3O3/c1-2-37-30(35)22-33-17-19-34(20-18-33)29-16-15-25(23-9-4-3-5-10-23)21-28(29)32-31(36)27-14-8-12-24-11-6-7-13-26(24)27/h3-16,21H,2,17-20,22H2,1H3,(H,32,36)
InChIKeyVELNTZUBONHZJA-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.44
Rot. Bonds7

About ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate

ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate (PubChem CID 11511564) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate
PubChem CID11511564
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Nameethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C31H31N3O3/c1-2-37-30(35)22-33-17-19-34(20-18-33)29-16-15-25(23-9-4-3-5-10-23)21-28(29)32-31(36)27-14-8-12-24-11-6-7-13-26(24)27/h3-16,21H,2,17-20,22H2,1H3,(H,32,36)
InChIKeyVELNTZUBONHZJA-UHFFFAOYSA-N
XLogP5.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11257357
N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3-(trifluoromethyl)benzamide
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N-[2-(4-benzoylpiperazin-1-yl)-5-phenylphenyl]naphthalene-1-carboxamide
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N-{2-[4-(5-aminopentyl)piperazin-1-yl]-5-phenylphenyl}naphthalene-1-carboxamide
CID 11620172
N-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-phenylphenyl}naphthalene-1-carboxamide
CID 11633817
N-[5-phenyl-2-(piperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 23647412
Methyl 4-[4-[([1,1'-biphenyl]-2-ylcarbonyl)amino]phenyl]-alpha-phenyl-1-piperazineacetate
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N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-(3-phenylpropanoylamino)ethyl]benzamide
CID 24752950
N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide
CID 24753036
N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 24753039
N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide
CID 24753118
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate (CID 11511564) is ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate?
The InChIKey is VELNTZUBONHZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-2-37-30(35)22-33-17-19-34(20-18-33)29-16-15-25(23-9-4-3-5-10-23)21-28(29)32-31(36)27-14-8-12-24-11-6-7-13-26(24)27/h3-16,21H,2,17-20,22H2,1H3,(H,32,36).
What are the key properties of ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate has a molecular weight of 493.61 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(naphthalene-1-carbonylamino)-4-phenylphenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 11511564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).