methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H30IN5O4 — CID 111252338

IUPACmethyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H29N5O4.HI/c1-3-22-20(25-10-8-16(9-11-25)19(28)29-2)24-12-14-4-6-15(7-5-14)18(27)23-13-17(21)26;/h4-7,16H,3,8-13H2,1-2H3,(H2,21,26)(H,22,24)(H,23,27);1H
InChIKeyZOECNSNNCIALLV-UHFFFAOYSA-N
MW531.40 g/mol
LogP0.87
Rot. Bonds7

About methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252338) has the molecular formula C20H30IN5O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252338
Molecular FormulaC20H30IN5O4
Molecular Weight531.40 g/mol
Exact Mass531.13
IUPAC Namemethyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H29N5O4.HI/c1-3-22-20(25-10-8-16(9-11-25)19(28)29-2)24-12-14-4-6-15(7-5-14)18(27)23-13-17(21)26;/h4-7,16H,3,8-13H2,1-2H3,(H2,21,26)(H,22,24)(H,23,27);1H
InChIKeyZOECNSNNCIALLV-UHFFFAOYSA-N
XLogP0.87
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 50.87
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163949
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 110960632
methyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252943
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148842
methyl 1-[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253265
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111742543
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252863

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252338) is methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is ZOECNSNNCIALLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4.HI/c1-3-22-20(25-10-8-16(9-11-25)19(28)29-2)24-12-14-4-6-15(7-5-14)18(27)23-13-17(21)26;/h4-7,16H,3,8-13H2,1-2H3,(H2,21,26)(H,22,24)(H,23,27);1H.
What are the key properties of methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 531.40 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).