(3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide

C17H35N5O — CID 111549700

IUPAC(3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H35N5O/c1-4-18-17(22-7-6-16(23)14-22)19-12-15(3)13-21-10-8-20(5-2)9-11-21/h15-16,23H,4-14H2,1-3H3,(H,18,19)/t15?,16-/m1/s1
InChIKeyZMSCHUPAJPAMMW-OEMAIJDKSA-N
MW325.50 g/mol
LogP0.29
Rot. Bonds6

About (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111549700) has the molecular formula C17H35N5O and a molecular weight of 325.50 g/mol. Its IUPAC name is (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111549700
Molecular FormulaC17H35N5O
Molecular Weight325.50 g/mol
Exact Mass325.28
IUPAC Name(3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H35N5O/c1-4-18-17(22-7-6-16(23)14-22)19-12-15(3)13-21-10-8-20(5-2)9-11-21/h15-16,23H,4-14H2,1-3H3,(H,18,19)/t15?,16-/m1/s1
InChIKeyZMSCHUPAJPAMMW-OEMAIJDKSA-N
XLogP0.29
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111549702
4-acetyl-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963837
(3R)-N-ethyl-N'-(2-ethylbutyl)-3-hydroxypyrrolidine-1-carboximidamide
CID 111991101
ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994867
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734690
N-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444302
(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111551058
N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480679
(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550872
N,2-diethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 109486618
N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728332
(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549912

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide (CID 111549700) is (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is ZMSCHUPAJPAMMW-OEMAIJDKSA-N. The full InChI is InChI=1S/C17H35N5O/c1-4-18-17(22-7-6-16(23)14-22)19-12-15(3)13-21-10-8-20(5-2)9-11-21/h15-16,23H,4-14H2,1-3H3,(H,18,19)/t15?,16-/m1/s1.
What are the key properties of (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 325.50 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111549700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).