ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate

C30H49N3O4 — CID 67186073

IUPACethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCNCC2)C(=O)C(=O)OCC)cc1
InChIInChI=1S/C30H49N3O4/c1-3-5-6-7-8-9-10-11-12-13-20-32-28(34)27-16-14-25(15-17-27)23-33(29(35)30(36)37-4-2)24-26-18-21-31-22-19-26/h14-17,26,31H,3-13,18-24H2,1-2H3,(H,32,34)
InChIKeyGUSCOLSGJFPNHV-UHFFFAOYSA-N
MW515.74 g/mol
LogP5.23
Rot. Bonds17

About ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate

ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate (PubChem CID 67186073) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate
PubChem CID67186073
Molecular FormulaC30H49N3O4
Molecular Weight515.74 g/mol
Exact Mass515.37
IUPAC Nameethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCNCC2)C(=O)C(=O)OCC)cc1
InChIInChI=1S/C30H49N3O4/c1-3-5-6-7-8-9-10-11-12-13-20-32-28(34)27-16-14-25(15-17-27)23-33(29(35)30(36)37-4-2)24-26-18-21-31-22-19-26/h14-17,26,31H,3-13,18-24H2,1-2H3,(H,32,34)
InChIKeyGUSCOLSGJFPNHV-UHFFFAOYSA-N
XLogP5.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate
CID 67186066
2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid
CID 10290274
[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
CID 91504695
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
N-pentyl-4-propylbenzamide
CID 70894308
4-ethyl-N-(2-piperidin-4-yloxyethyl)benzamide
CID 63869936
4-ethoxy-N-ethyl-N-(piperidin-4-ylmethyl)benzamide
CID 79698338
N-decyl-4-ethoxybenzamide
CID 4123784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate (CID 67186073) is ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate is CCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCNCC2)C(=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate?
The InChIKey is GUSCOLSGJFPNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O4/c1-3-5-6-7-8-9-10-11-12-13-20-32-28(34)27-16-14-25(15-17-27)23-33(29(35)30(36)37-4-2)24-26-18-21-31-22-19-26/h14-17,26,31H,3-13,18-24H2,1-2H3,(H,32,34).
What are the key properties of ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate?
ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate has a molecular weight of 515.74 g/mol, XLogP of 5.23, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate is sourced from PubChem (CID 67186073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).