ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate

C26H34N4O6 — CID 70106521

IUPACethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OC)cc1C(Cc1ccc(NC(=O)NN2CCCCC2)cc1)C(N)=O
InChIInChI=1S/C26H34N4O6/c1-4-36-25(32)21-16-23(35-3)22(34-2)15-19(21)20(24(27)31)14-17-8-10-18(11-9-17)28-26(33)29-30-12-6-5-7-13-30/h8-11,15-16,20H,4-7,12-14H2,1-3H3,(H2,27,31)(H2,28,29,33)
InChIKeyITWQILHPBQGOMF-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.21
Rot. Bonds10

About ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate

ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate (PubChem CID 70106521) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate
PubChem CID70106521
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Nameethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OC)cc1C(Cc1ccc(NC(=O)NN2CCCCC2)cc1)C(N)=O
InChIInChI=1S/C26H34N4O6/c1-4-36-25(32)21-16-23(35-3)22(34-2)15-19(21)20(24(27)31)14-17-8-10-18(11-9-17)28-26(33)29-30-12-6-5-7-13-30/h8-11,15-16,20H,4-7,12-14H2,1-3H3,(H2,27,31)(H2,28,29,33)
InChIKeyITWQILHPBQGOMF-UHFFFAOYSA-N
XLogP3.21
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate with MolForge

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Related Compounds

2-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(3-aminophenyl)carbamoylamino]phenyl]propanamide
CID 70105819
3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propanoic acid
CID 83017333
2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide
CID 70106960
2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide
CID 70106702
ethyl 4,5-dimethoxy-2-[[4-[(4-methylphenyl)carbamoylamino]benzoyl]amino]benzoate
CID 70104558
2,4,5-trimethoxy-N-piperidin-1-ylbenzamide
CID 9271097
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404
ethyl 2-[[4-[(4-acetylphenyl)carbamoylamino]benzoyl]amino]-4,5-dimethoxybenzoate
CID 70103949
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
ethyl 2-methoxy-4-(2-methylpropyl)benzoate
CID 141306392
ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate
CID 70104923
ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9100437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate?
The IUPAC name of ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate (CID 70106521) is ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate.
What is the SMILES notation for ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate?
The canonical SMILES for ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate is CCOC(=O)c1cc(OC)c(OC)cc1C(Cc1ccc(NC(=O)NN2CCCCC2)cc1)C(N)=O.
What is the InChIKey of ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate?
The InChIKey is ITWQILHPBQGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-4-36-25(32)21-16-23(35-3)22(34-2)15-19(21)20(24(27)31)14-17-8-10-18(11-9-17)28-26(33)29-30-12-6-5-7-13-30/h8-11,15-16,20H,4-7,12-14H2,1-3H3,(H2,27,31)(H2,28,29,33).
What are the key properties of ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate?
ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate has a molecular weight of 498.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 70106521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).