(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C21H34N4O — CID 111551446

IUPAC(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H34N4O/c1-2-22-21(25-14-11-20(26)17-25)23-15-18-7-9-19(10-8-18)16-24-12-5-3-4-6-13-24/h7-10,20,26H,2-6,11-17H2,1H3,(H,22,23)/t20-/m1/s1
InChIKeyUEUFDSGHNILVBI-HXUWFJFHSA-N
MW358.53 g/mol
LogP2.59
Rot. Bonds5

About (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111551446) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111551446
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H34N4O/c1-2-22-21(25-14-11-20(26)17-25)23-15-18-7-9-19(10-8-18)16-24-12-5-3-4-6-13-24/h7-10,20,26H,2-6,11-17H2,1H3,(H,22,23)/t20-/m1/s1
InChIKeyUEUFDSGHNILVBI-HXUWFJFHSA-N
XLogP2.59
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960418
(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194
(3R)-N-ethyl-3-hydroxy-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551496
(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550872
tert-butyl N-[1-[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729659
N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145535
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111550930
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111551446) is (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is UEUFDSGHNILVBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H34N4O/c1-2-22-21(25-14-11-20(26)17-25)23-15-18-7-9-19(10-8-18)16-24-12-5-3-4-6-13-24/h7-10,20,26H,2-6,11-17H2,1H3,(H,22,23)/t20-/m1/s1.
What are the key properties of (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 358.53 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111551446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).