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

C22H37IN4O3 — CID 111340872

IUPACtert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C22H36N4O3.HI/c1-22(2,3)29-21(27)26-14-11-17(12-15-26)16-25-20(23-4)24-13-10-18-8-6-7-9-19(18)28-5;/h6-9,17H,10-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyPEDPXZWCRFQEOX-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.67
Rot. Bonds6

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

tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111340872) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111340872
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC Nametert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C22H36N4O3.HI/c1-22(2,3)29-21(27)26-14-11-17(12-15-26)16-25-20(23-4)24-13-10-18-8-6-7-9-19(18)28-5;/h6-9,17H,10-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyPEDPXZWCRFQEOX-UHFFFAOYSA-N
XLogP3.67
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
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 tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111215963
tert-butyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111880844
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111340901
tert-butyl 4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111360873
1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111340182
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338849
tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111972126
tert-butyl 4-[[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111670656
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
tert-butyl 4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110934744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111340872) is tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is PEDPXZWCRFQEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-22(2,3)29-21(27)26-14-11-17(12-15-26)16-25-20(23-4)24-13-10-18-8-6-7-9-19(18)28-5;/h6-9,17H,10-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111340872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).