ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate

C17H22N4O3 — CID 22196150

IUPACethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)Cc2cnn(C)c2)cc1
InChIInChI=1S/C17H22N4O3/c1-4-24-17(23)14-5-7-15(8-6-14)19-16(22)12-20(2)10-13-9-18-21(3)11-13/h5-9,11H,4,10,12H2,1-3H3,(H,19,22)
InChIKeyQUHPWAVXQVWSSJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.67
Rot. Bonds7

About ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate

ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate (PubChem CID 22196150) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate
PubChem CID22196150
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)Cc2cnn(C)c2)cc1
InChIInChI=1S/C17H22N4O3/c1-4-24-17(23)14-5-7-15(8-6-14)19-16(22)12-20(2)10-13-9-18-21(3)11-13/h5-9,11H,4,10,12H2,1-3H3,(H,19,22)
InChIKeyQUHPWAVXQVWSSJ-UHFFFAOYSA-N
XLogP1.67
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 29204718
ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9100437
N-[3-(aminomethyl)phenyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 61438483
N-(2-ethoxyphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196148
N-(3-chlorophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196114
N-(2-aminophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 61438617
N-(2,3-dimethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196125
ethyl 5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxopentanoate
CID 103484374
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
ethyl 4-[[2-[(3-methoxy-1-methylpyrazole-4-carbonyl)-methylamino]acetyl]amino]benzoate
CID 121092151
methyl 4-[[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8799418
N-cyclopropyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196200

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate (CID 22196150) is ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(C)Cc2cnn(C)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate?
The InChIKey is QUHPWAVXQVWSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-24-17(23)14-5-7-15(8-6-14)19-16(22)12-20(2)10-13-9-18-21(3)11-13/h5-9,11H,4,10,12H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate?
ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate has a molecular weight of 330.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 22196150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).