methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H32IN3O2 — CID 111254898

IUPACmethyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC1(c2ccccc2)CCCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H31N3O2.HI/c1-22-20(24-14-10-17(11-15-24)19(25)26-2)23-16-21(12-6-7-13-21)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,22,23);1H
InChIKeyBRNRCHNKJVXKKN-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.58
Rot. Bonds4

About methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254898) has the molecular formula C21H32IN3O2 and a molecular weight of 485.41 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254898
Molecular FormulaC21H32IN3O2
Molecular Weight485.41 g/mol
Exact Mass485.15
IUPAC Namemethyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC1(c2ccccc2)CCCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H31N3O2.HI/c1-22-20(24-14-10-17(11-15-24)19(25)26-2)23-16-21(12-6-7-13-21)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,22,23);1H
InChIKeyBRNRCHNKJVXKKN-UHFFFAOYSA-N
XLogP3.58
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252949
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252880
methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253426
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252881
4-ethoxy-N'-methyl-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959772
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
N'-methyl-4-(oxolane-2-carbonyl)-N-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301756
methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
N'-methyl-4-phenoxy-N-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427728
N'-methyl-N-[(1-phenylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527517
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447822

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254898) is methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCC1(c2ccccc2)CCCC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is BRNRCHNKJVXKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.HI/c1-22-20(24-14-10-17(11-15-24)19(25)26-2)23-16-21(12-6-7-13-21)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,22,23);1H.
What are the key properties of methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).