ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C23H38IN5O3 — CID 111328593

IUPACethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C23H37N5O3.HI/c1-5-17(4)26-21(29)19-10-8-9-18(15-19)16-25-22(24-6-2)27-20-11-13-28(14-12-20)23(30)31-7-3;/h8-10,15,17,20H,5-7,11-14,16H2,1-4H3,(H,26,29)(H2,24,25,27);1H
InChIKeyJPZLQXZCIIKIFD-UHFFFAOYSA-N
MW559.49 g/mol
LogP3.51
Rot. Bonds8

About ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328593) has the molecular formula C23H38IN5O3 and a molecular weight of 559.49 g/mol. Its IUPAC name is ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328593
Molecular FormulaC23H38IN5O3
Molecular Weight559.49 g/mol
Exact Mass559.20
IUPAC Nameethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C23H37N5O3.HI/c1-5-17(4)26-21(29)19-10-8-9-18(15-19)16-25-22(24-6-2)27-20-11-13-28(14-12-20)23(30)31-7-3;/h8-10,15,17,20H,5-7,11-14,16H2,1-4H3,(H,26,29)(H2,24,25,27);1H
InChIKeyJPZLQXZCIIKIFD-UHFFFAOYSA-N
XLogP3.51
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329996
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111914101
ethyl 4-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328187
ethyl 4-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329426
ethyl 4-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607
ethyl 4-[[N-ethyl-N'-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111967522
ethyl 4-[[N'-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328483
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
ethyl 4-[[N'-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328593) is ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is JPZLQXZCIIKIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3.HI/c1-5-17(4)26-21(29)19-10-8-9-18(15-19)16-25-22(24-6-2)27-20-11-13-28(14-12-20)23(30)31-7-3;/h8-10,15,17,20H,5-7,11-14,16H2,1-4H3,(H,26,29)(H2,24,25,27);1H.
What are the key properties of ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).