ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

C20H30FN5O3 — CID 111162624

IUPACethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H30FN5O3/c1-4-22-19(25-10-12-26(13-11-25)20(28)29-5-2)24-9-8-23-18(27)16-7-6-15(3)17(21)14-16/h6-7,14H,4-5,8-13H2,1-3H3,(H,22,24)(H,23,27)
InChIKeySQLDXHRUCMTWDK-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.60
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111162624) has the molecular formula C20H30FN5O3 and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111162624
Molecular FormulaC20H30FN5O3
Molecular Weight407.49 g/mol
Exact Mass407.23
IUPAC Nameethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H30FN5O3/c1-4-22-19(25-10-12-26(13-11-25)20(28)29-5-2)24-9-8-23-18(27)16-7-6-15(3)17(21)14-16/h6-7,14H,4-5,8-13H2,1-3H3,(H,22,24)(H,23,27)
InChIKeySQLDXHRUCMTWDK-UHFFFAOYSA-N
XLogP1.60
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
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

N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110963951
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846
ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164474
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475
ethyl 1-[N-ethyl-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154859
ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157641
N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 136921877
ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163949
4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110956743
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111162624) is ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is SQLDXHRUCMTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O3/c1-4-22-19(25-10-12-26(13-11-25)20(28)29-5-2)24-9-8-23-18(27)16-7-6-15(3)17(21)14-16/h6-7,14H,4-5,8-13H2,1-3H3,(H,22,24)(H,23,27).
What are the key properties of ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111162624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).