N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide

C21H32ClIN4O3 — CID 111516528

IUPACN-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)Oc1cccc(Cl)c1)N1CCC(C(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C21H31ClN4O3.HI/c1-16(29-19-5-3-4-18(22)14-19)15-24-21(23-2)26-8-6-17(7-9-26)20(27)25-10-12-28-13-11-25;/h3-5,14,16-17H,6-13,15H2,1-2H3,(H,23,24);1H
InChIKeyNTFSRTTXRUORJG-UHFFFAOYSA-N
MW550.87 g/mol
LogP2.87
Rot. Bonds5

About N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide

N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 111516528) has the molecular formula C21H32ClIN4O3 and a molecular weight of 550.87 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID111516528
Molecular FormulaC21H32ClIN4O3
Molecular Weight550.87 g/mol
Exact Mass550.12
IUPAC NameN-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)Oc1cccc(Cl)c1)N1CCC(C(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C21H31ClN4O3.HI/c1-16(29-19-5-3-4-18(22)14-19)15-24-21(23-2)26-8-6-17(7-9-26)20(27)25-10-12-28-13-11-25;/h3-5,14,16-17H,6-13,15H2,1-2H3,(H,23,24);1H
InChIKeyNTFSRTTXRUORJG-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.87
LogP ≤ 52.87
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'}

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Related Compounds

N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 111503339
N'-[2-(4-chlorophenoxy)propyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 111516542
N-[2-(3-chlorophenoxy)propyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111508484
ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111499258
[1-(3-chlorobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490514
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111497324
ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155851
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 111503341
N-[2-(3-methoxyphenoxy)propyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111501931
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111497325
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111679775

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide (CID 111516528) is N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)Oc1cccc(Cl)c1)N1CCC(C(=O)N2CCOCC2)CC1.I.
What is the InChIKey of N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is NTFSRTTXRUORJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O3.HI/c1-16(29-19-5-3-4-18(22)14-19)15-24-21(23-2)26-8-6-17(7-9-26)20(27)25-10-12-28-13-11-25;/h3-5,14,16-17H,6-13,15H2,1-2H3,(H,23,24);1H.
What are the key properties of N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide?
N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 550.87 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111516528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).