diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate

C25H25NO5 — CID 102169461

IUPACdiethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(=O)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C25H25NO5/c1-3-30-24(28)21(25(29)31-4-2)22(26-23(27)18-12-6-5-7-13-18)20-16-10-14-17-11-8-9-15-19(17)20/h5-16,21-22H,3-4H2,1-2H3,(H,26,27)
InChIKeySNJHFCKVXIJTLX-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.05
Rot. Bonds8

About diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate

diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate (PubChem CID 102169461) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
PubChem CID102169461
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namediethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(=O)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C25H25NO5/c1-3-30-24(28)21(25(29)31-4-2)22(26-23(27)18-12-6-5-7-13-18)20-16-10-14-17-11-8-9-15-19(17)20/h5-16,21-22H,3-4H2,1-2H3,(H,26,27)
InChIKeySNJHFCKVXIJTLX-UHFFFAOYSA-N
XLogP4.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
methyl 3-benzamido-4-methyl-2-naphthalen-1-ylpentanoate
CID 44890614
N-[naphthalen-1-yl(octylsulfanyl)methyl]benzamide
CID 3571903
N-[(2-methylphenyl)sulfanyl-naphthalen-1-ylmethyl]benzamide
CID 154996169
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate
CID 56590070
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
ethyl 2-benzamido-4-methylpentanoate
CID 12773376

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate (CID 102169461) is diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(NC(=O)c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate?
The InChIKey is SNJHFCKVXIJTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-3-30-24(28)21(25(29)31-4-2)22(26-23(27)18-12-6-5-7-13-18)20-16-10-14-17-11-8-9-15-19(17)20/h5-16,21-22H,3-4H2,1-2H3,(H,26,27).
What are the key properties of diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate?
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate has a molecular weight of 419.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate is sourced from PubChem (CID 102169461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).