ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate

C21H32N4O2 — CID 111218301

IUPACethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H32N4O2/c1-3-27-20(26)12-7-13-23-21(22-2)25-17-15-24(16-18-25)14-8-11-19-9-5-4-6-10-19/h4-6,8-11H,3,7,12-18H2,1-2H3,(H,22,23)/b11-8+
InChIKeySUGWLJGTRURWFK-DHZHZOJOSA-N
MW372.51 g/mol
LogP2.24
Rot. Bonds8

About ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate

ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate (PubChem CID 111218301) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
PubChem CID111218301
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Nameethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H32N4O2/c1-3-27-20(26)12-7-13-23-21(22-2)25-17-15-24(16-18-25)14-8-11-19-9-5-4-6-10-19/h4-6,8-11H,3,7,12-18H2,1-2H3,(H,22,23)/b11-8+
InChIKeySUGWLJGTRURWFK-DHZHZOJOSA-N
XLogP2.24
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[N-methyl-C-[4-(3-phenylprop-2-enyl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111218370
N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111218531
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390
2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111218395
methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate
CID 109426410
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 111218335
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512710
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218883
2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111218764
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111512709
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate (CID 111218301) is ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate?
The InChIKey is SUGWLJGTRURWFK-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-3-27-20(26)12-7-13-23-21(22-2)25-17-15-24(16-18-25)14-8-11-19-9-5-4-6-10-19/h4-6,8-11H,3,7,12-18H2,1-2H3,(H,22,23)/b11-8+.
What are the key properties of ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate?
ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate has a molecular weight of 372.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate is sourced from PubChem (CID 111218301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).