ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

C20H30N6O4 — CID 111163949

IUPACethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H30N6O4/c1-3-22-19(25-9-11-26(12-10-25)20(29)30-4-2)24-13-15-5-7-16(8-6-15)18(28)23-14-17(21)27/h5-8H,3-4,9-14H2,1-2H3,(H2,21,27)(H,22,24)(H,23,28)
InChIKeyRDANGCMZBBROIQ-UHFFFAOYSA-N
MW418.50 g/mol
LogP0.14
Rot. Bonds7

About ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163949) has the molecular formula C20H30N6O4 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111163949
Molecular FormulaC20H30N6O4
Molecular Weight418.50 g/mol
Exact Mass418.23
IUPAC Nameethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H30N6O4/c1-3-22-19(25-9-11-26(12-10-25)20(29)30-4-2)24-13-15-5-7-16(8-6-15)18(28)23-14-17(21)27/h5-8H,3-4,9-14H2,1-2H3,(H2,21,27)(H,22,24)(H,23,28)
InChIKeyRDANGCMZBBROIQ-UHFFFAOYSA-N
XLogP0.14
TPSA129.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 110960632
methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252338
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148842
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110983335
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111742543
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163997
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164298

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (CID 111163949) is ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is RDANGCMZBBROIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4/c1-3-22-19(25-9-11-26(12-10-25)20(29)30-4-2)24-13-15-5-7-16(8-6-15)18(28)23-14-17(21)27/h5-8H,3-4,9-14H2,1-2H3,(H2,21,27)(H,22,24)(H,23,28).
What are the key properties of ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).