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

C21H35N5O — CID 111550872

IUPAC(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H35N5O/c1-3-22-21(26-10-9-20(27)17-26)23-15-18-7-5-6-8-19(18)16-25-13-11-24(4-2)12-14-25/h5-8,20,27H,3-4,9-17H2,1-2H3,(H,22,23)/t20-/m1/s1
InChIKeyWZPDIWFXEAJAPX-HXUWFJFHSA-N
MW373.55 g/mol
LogP1.36
Rot. Bonds6

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

(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550872) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is (3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550872
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H35N5O/c1-3-22-21(26-10-9-20(27)17-26)23-15-18-7-5-6-8-19(18)16-25-13-11-24(4-2)12-14-25/h5-8,20,27H,3-4,9-17H2,1-2H3,(H,22,23)/t20-/m1/s1
InChIKeyWZPDIWFXEAJAPX-HXUWFJFHSA-N
XLogP1.36
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.36
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-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549989
4-ethoxy-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111960507
4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
(3R)-N-ethyl-3-hydroxy-N'-[[2-(propoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111549698
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446
N-ethyl-3-morpholin-4-yl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726854
(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550700
N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219816
N-ethyl-3-morpholin-4-yl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111727609
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
(3R)-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551488

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide (CID 111550872) is (3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is WZPDIWFXEAJAPX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H35N5O/c1-3-22-21(26-10-9-20(27)17-26)23-15-18-7-5-6-8-19(18)16-25-13-11-24(4-2)12-14-25/h5-8,20,27H,3-4,9-17H2,1-2H3,(H,22,23)/t20-/m1/s1.
What are the key properties of (3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 373.55 g/mol, XLogP of 1.36, 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'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).