(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C18H27BrN4O — CID 111550132

IUPAC(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H27BrN4O/c1-2-20-18(23-9-7-17(24)13-23)21-11-14-6-8-22(12-14)16-5-3-4-15(19)10-16/h3-5,10,14,17,24H,2,6-9,11-13H2,1H3,(H,20,21)/t14?,17-/m1/s1
InChIKeyBMDGVEVFQXMSAS-FBMWCMRBSA-N
MW395.35 g/mol
LogP2.31
Rot. Bonds4

About (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550132) has the molecular formula C18H27BrN4O and a molecular weight of 395.35 g/mol. Its IUPAC name is (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550132
Molecular FormulaC18H27BrN4O
Molecular Weight395.35 g/mol
Exact Mass394.14
IUPAC Name(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H27BrN4O/c1-2-20-18(23-9-7-17(24)13-23)21-11-14-6-8-22(12-14)16-5-3-4-15(19)10-16/h3-5,10,14,17,24H,2,6-9,11-13H2,1H3,(H,20,21)/t14?,17-/m1/s1
InChIKeyBMDGVEVFQXMSAS-FBMWCMRBSA-N
XLogP2.31
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.31
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'}

Analyze (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550180
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072
N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731156
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927071
(3R)-N'-(cyclopropylmethyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549681
N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737614
methyl 1-[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252580
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188307
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111551205

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111550132) is (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is BMDGVEVFQXMSAS-FBMWCMRBSA-N. The full InChI is InChI=1S/C18H27BrN4O/c1-2-20-18(23-9-7-17(24)13-23)21-11-14-6-8-22(12-14)16-5-3-4-15(19)10-16/h3-5,10,14,17,24H,2,6-9,11-13H2,1H3,(H,20,21)/t14?,17-/m1/s1.
What are the key properties of (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 395.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).