N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide

C18H29N3O2 — CID 110955724

IUPACN-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COC(C)c1ccccc1)N1CCCC1
InChIInChI=1S/C18H29N3O2/c1-3-19-18(21-11-7-8-12-21)20-13-17(22)14-23-15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17,22H,3,7-8,11-14H2,1-2H3,(H,19,20)
InChIKeyXGMHZSYZYYEFGQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.19
Rot. Bonds7

About N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide

N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide (PubChem CID 110955724) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
PubChem CID110955724
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC NameN-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COC(C)c1ccccc1)N1CCCC1
InChIInChI=1S/C18H29N3O2/c1-3-19-18(21-11-7-8-12-21)20-13-17(22)14-23-15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17,22H,3,7-8,11-14H2,1-2H3,(H,19,20)
InChIKeyXGMHZSYZYYEFGQ-UHFFFAOYSA-N
XLogP2.19
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.19
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

N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207233
N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide
CID 111168894
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011882
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3-methylbutyl)guanidine
CID 110977869
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide
CID 111130459
N-ethyl-N'-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboximidamide
CID 110955316
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473482
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162898
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-phenylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111184535
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956557
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide (CID 110955724) is N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)COC(C)c1ccccc1)N1CCCC1.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is XGMHZSYZYYEFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-19-18(21-11-7-8-12-21)20-13-17(22)14-23-15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17,22H,3,7-8,11-14H2,1-2H3,(H,19,20).
What are the key properties of N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110955724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).