ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate

C21H30N4O4Si — CID 70061349

IUPACethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
SMILESCCOC(=O)CC(C#C[Si](C)(C)C)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1
InChIInChI=1S/C21H30N4O4Si/c1-5-29-21(28)14-18(12-13-30(2,3)4)25-20(27)11-10-19(26)24-17-8-6-16(7-9-17)15-23-22/h6-9,15,18H,5,10-11,14,22H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyLHRXTHWMKXZEFF-UHFFFAOYSA-N
MW430.58 g/mol
LogP2.02
Rot. Bonds9

About ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate

ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate (PubChem CID 70061349) has the molecular formula C21H30N4O4Si and a molecular weight of 430.58 g/mol. Its IUPAC name is ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
PubChem CID70061349
Molecular FormulaC21H30N4O4Si
Molecular Weight430.58 g/mol
Exact Mass430.20
IUPAC Nameethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
SMILESCCOC(=O)CC(C#C[Si](C)(C)C)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1
InChIInChI=1S/C21H30N4O4Si/c1-5-29-21(28)14-18(12-13-30(2,3)4)25-20(27)11-10-19(26)24-17-8-6-16(7-9-17)15-23-22/h6-9,15,18H,5,10-11,14,22H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyLHRXTHWMKXZEFF-UHFFFAOYSA-N
XLogP2.02
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate?
The IUPAC name of ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate (CID 70061349) is ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate.
What is the SMILES notation for ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate?
The canonical SMILES for ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate is CCOC(=O)CC(C#C[Si](C)(C)C)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1.
What is the InChIKey of ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate?
The InChIKey is LHRXTHWMKXZEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4Si/c1-5-29-21(28)14-18(12-13-30(2,3)4)25-20(27)11-10-19(26)24-17-8-6-16(7-9-17)15-23-22/h6-9,15,18H,5,10-11,14,22H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate?
ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate has a molecular weight of 430.58 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate is sourced from PubChem (CID 70061349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).