ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H33IN4O3 — CID 111157641

IUPACethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32N4O3.HI/c1-4-22-21(25-13-9-17(10-14-25)20(27)28-5-2)24-12-11-23-19(26)18-8-6-7-16(3)15-18;/h6-8,15,17H,4-5,9-14H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyYELOCNOHXXQPFQ-UHFFFAOYSA-N
MW516.42 g/mol
LogP2.58
Rot. Bonds7

About ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111157641) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111157641
Molecular FormulaC21H33IN4O3
Molecular Weight516.42 g/mol
Exact Mass516.16
IUPAC Nameethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32N4O3.HI/c1-4-22-21(25-13-9-17(10-14-25)20(27)28-5-2)24-12-11-23-19(26)18-8-6-7-16(3)15-18;/h6-8,15,17H,4-5,9-14H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyYELOCNOHXXQPFQ-UHFFFAOYSA-N
XLogP2.58
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 52.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109428176
ethyl 1-[N-ethyl-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154859
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111739519
ethyl 1-[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156538
N-[2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]ethyl]-3-methylbenzamide
CID 109487248
ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993272
N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
CID 111958483
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156848
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111157641) is ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is YELOCNOHXXQPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-4-22-21(25-13-9-17(10-14-25)20(27)28-5-2)24-12-11-23-19(26)18-8-6-7-16(3)15-18;/h6-8,15,17H,4-5,9-14H2,1-3H3,(H,22,24)(H,23,26);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111157641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).