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

C21H35N5O2 — CID 111549952

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCN(c2ccc(OC)cc2)CC1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H35N5O2/c1-3-22-21(26-12-9-19(27)17-26)23-10-4-11-24-13-15-25(16-14-24)18-5-7-20(28-2)8-6-18/h5-8,19,27H,3-4,9-17H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyQJMRFAQOKIGSPC-LJQANCHMSA-N
MW389.54 g/mol
LogP1.24
Rot. Bonds7

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

(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide (PubChem CID 111549952) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide
PubChem CID111549952
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCN(c2ccc(OC)cc2)CC1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H35N5O2/c1-3-22-21(26-12-9-19(27)17-26)23-10-4-11-24-13-15-25(16-14-24)18-5-7-20(28-2)8-6-18/h5-8,19,27H,3-4,9-17H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyQJMRFAQOKIGSPC-LJQANCHMSA-N
XLogP1.24
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550803
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111189677
N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111732306
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide
CID 111551236
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111551146
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551235
(3R)-N-ethyl-3-hydroxy-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550922

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide (CID 111549952) is (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN1CCN(c2ccc(OC)cc2)CC1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide?
The InChIKey is QJMRFAQOKIGSPC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-3-22-21(26-12-9-19(27)17-26)23-10-4-11-24-13-15-25(16-14-24)18-5-7-20(28-2)8-6-18/h5-8,19,27H,3-4,9-17H2,1-2H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide has a molecular weight of 389.54 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111549952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).