ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H36IN5O3 — CID 111327843

IUPACethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(c2ccccc2OC)N(C)C)CC1.I
InChIInChI=1S/C21H35N5O3.HI/c1-6-29-21(27)26-13-11-16(12-14-26)24-20(22-2)23-15-18(25(3)4)17-9-7-8-10-19(17)28-5;/h7-10,16,18H,6,11-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyNUKAHMPPZMDPSQ-UHFFFAOYSA-N
MW533.46 g/mol
LogP2.70
Rot. Bonds7

About ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111327843) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111327843
Molecular FormulaC21H36IN5O3
Molecular Weight533.46 g/mol
Exact Mass533.19
IUPAC Nameethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(c2ccccc2OC)N(C)C)CC1.I
InChIInChI=1S/C21H35N5O3.HI/c1-6-29-21(27)26-13-11-16(12-14-26)24-20(22-2)23-15-18(25(3)4)17-9-7-8-10-19(17)28-5;/h7-10,16,18H,6,11-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyNUKAHMPPZMDPSQ-UHFFFAOYSA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
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 ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111755336
ethyl 4-[[N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328321
ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111830680
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329164
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111327843) is ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCC(c2ccccc2OC)N(C)C)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is NUKAHMPPZMDPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-6-29-21(27)26-13-11-16(12-14-26)24-20(22-2)23-15-18(25(3)4)17-9-7-8-10-19(17)28-5;/h7-10,16,18H,6,11-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111327843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).