methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H30Cl2IN3O3 — CID 111254642

IUPACmethyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(Cl)cc2Cl)CCOCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H29Cl2N3O3.HI/c1-24-20(26-9-5-15(6-10-26)19(27)28-2)25-14-21(7-11-29-12-8-21)17-4-3-16(22)13-18(17)23;/h3-4,13,15H,5-12,14H2,1-2H3,(H,24,25);1H
InChIKeyGCEGQMLXSHMVFH-UHFFFAOYSA-N
MW570.30 g/mol
LogP4.12
Rot. Bonds4

About methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254642) has the molecular formula C21H30Cl2IN3O3 and a molecular weight of 570.30 g/mol. Its IUPAC name is methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254642
Molecular FormulaC21H30Cl2IN3O3
Molecular Weight570.30 g/mol
Exact Mass569.07
IUPAC Namemethyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(Cl)cc2Cl)CCOCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H29Cl2N3O3.HI/c1-24-20(26-9-5-15(6-10-26)19(27)28-2)25-14-21(7-11-29-12-8-21)17-4-3-16(22)13-18(17)23;/h3-4,13,15H,5-12,14H2,1-2H3,(H,24,25);1H
InChIKeyGCEGQMLXSHMVFH-UHFFFAOYSA-N
XLogP4.12
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
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 methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253426
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939517
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 71886523
methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
2-amino-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 120987373
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406737
tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60575510
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252880
4-acetyl-N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962475

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254642) is methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(/NCC1(c2ccc(Cl)cc2Cl)CCOCC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is GCEGQMLXSHMVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O3.HI/c1-24-20(26-9-5-15(6-10-26)19(27)28-2)25-14-21(7-11-29-12-8-21)17-4-3-16(22)13-18(17)23;/h3-4,13,15H,5-12,14H2,1-2H3,(H,24,25);1H.
What are the key properties of methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 570.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).