(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H36IN5O — CID 111550803

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2cccc(C)c2)CC1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-3-22-21(26-11-8-20(27)17-26)23-9-5-10-24-12-14-25(15-13-24)19-7-4-6-18(2)16-19;/h4,6-7,16,20,27H,3,5,8-15,17H2,1-2H3,(H,22,23);1H/t20-;/m1./s1
InChIKeyKJGKQTLMGYBDKX-VEIFNGETSA-N
MW501.46 g/mol
LogP2.16
Rot. Bonds6

About (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550803) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550803
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2cccc(C)c2)CC1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-3-22-21(26-11-8-20(27)17-26)23-9-5-10-24-12-14-25(15-13-24)19-7-4-6-18(2)16-19;/h4,6-7,16,20,27H,3,5,8-15,17H2,1-2H3,(H,22,23);1H/t20-;/m1./s1
InChIKeyKJGKQTLMGYBDKX-VEIFNGETSA-N
XLogP2.16
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide
CID 111549952
(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549793
N-[2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927427
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115
3-(methoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736342
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111726429
1-ethyl-3-(2-methoxyethyl)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110940506
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
4-ethoxy-N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]piperidine-1-carboximidamide
CID 111959483
ethyl 1-[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155774

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111550803) is (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCN(c2cccc(C)c2)CC1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KJGKQTLMGYBDKX-VEIFNGETSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-3-22-21(26-11-8-20(27)17-26)23-9-5-10-24-12-14-25(15-13-24)19-7-4-6-18(2)16-19;/h4,6-7,16,20,27H,3,5,8-15,17H2,1-2H3,(H,22,23);1H/t20-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).