ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate

C22H30N4O3 — CID 90495468

IUPACethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCC(Cn2nc(C)cc2C)CC1
InChIInChI=1S/C22H30N4O3/c1-4-29-22(28)19-7-5-6-8-20(19)23-21(27)15-25-11-9-18(10-12-25)14-26-17(3)13-16(2)24-26/h5-8,13,18H,4,9-12,14-15H2,1-3H3,(H,23,27)
InChIKeyNSSMBVNWHMCDQT-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.03
Rot. Bonds7

About ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 90495468) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate
PubChem CID90495468
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nameethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCC(Cn2nc(C)cc2C)CC1
InChIInChI=1S/C22H30N4O3/c1-4-29-22(28)19-7-5-6-8-20(19)23-21(27)15-25-11-9-18(10-12-25)14-26-17(3)13-16(2)24-26/h5-8,13,18H,4,9-12,14-15H2,1-3H3,(H,23,27)
InChIKeyNSSMBVNWHMCDQT-UHFFFAOYSA-N
XLogP3.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
N-cyclopropyl-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495505
N-(3,4-dimethoxyphenyl)-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495459
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzamide
CID 110690082
ethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8703709
ethyl 2-[2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 90495530
2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-N-prop-2-enylacetamide
CID 90495494
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495502
ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530322
ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]benzoate
CID 109014620
ethyl 2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoate
CID 8583347
ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate (CID 90495468) is ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1CCC(Cn2nc(C)cc2C)CC1.
What is the InChIKey of ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is NSSMBVNWHMCDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-29-22(28)19-7-5-6-8-20(19)23-21(27)15-25-11-9-18(10-12-25)14-26-17(3)13-16(2)24-26/h5-8,13,18H,4,9-12,14-15H2,1-3H3,(H,23,27).
What are the key properties of ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 398.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 90495468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).