ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate

C21H25N5O4 — CID 131721660

IUPACethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(/N=C/NN)c1)c1ccccc1
InChIInChI=1S/C21H25N5O4/c1-2-30-20(28)12-18(15-7-4-3-5-8-15)26-19(27)13-23-21(29)16-9-6-10-17(11-16)24-14-25-22/h3-11,14,18H,2,12-13,22H2,1H3,(H,23,29)(H,24,25)(H,26,27)
InChIKeyIFBHHNVAMUEELB-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.35
Rot. Bonds10

About ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate

ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 131721660) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID131721660
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(/N=C/NN)c1)c1ccccc1
InChIInChI=1S/C21H25N5O4/c1-2-30-20(28)12-18(15-7-4-3-5-8-15)26-19(27)13-23-21(29)16-9-6-10-17(11-16)24-14-25-22/h3-11,14,18H,2,12-13,22H2,1H3,(H,23,29)(H,24,25)(H,26,27)
InChIKeyIFBHHNVAMUEELB-UHFFFAOYSA-N
XLogP1.35
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 131721660) is ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(/N=C/NN)c1)c1ccccc1.
What is the InChIKey of ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is IFBHHNVAMUEELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-2-30-20(28)12-18(15-7-4-3-5-8-15)26-19(27)13-23-21(29)16-9-6-10-17(11-16)24-14-25-22/h3-11,14,18H,2,12-13,22H2,1H3,(H,23,29)(H,24,25)(H,26,27).
What are the key properties of ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate?
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 411.46 g/mol, XLogP of 1.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 131721660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).