(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C19H29N3O3 — CID 111550560

IUPAC(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESC=CCc1cc(C/N=C(\NCC)N2CC[C@@H](O)C2)cc(OC)c1OC
InChIInChI=1S/C19H29N3O3/c1-5-7-15-10-14(11-17(24-3)18(15)25-4)12-21-19(20-6-2)22-9-8-16(23)13-22/h5,10-11,16,23H,1,6-9,12-13H2,2-4H3,(H,20,21)/t16-/m1/s1
InChIKeyXGJNCPFPNJOZAQ-MRXNPFEDSA-N
MW347.46 g/mol
LogP1.96
Rot. Bonds7

About (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550560) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550560
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESC=CCc1cc(C/N=C(\NCC)N2CC[C@@H](O)C2)cc(OC)c1OC
InChIInChI=1S/C19H29N3O3/c1-5-7-15-10-14(11-17(24-3)18(15)25-4)12-21-19(20-6-2)22-9-8-16(23)13-22/h5,10-11,16,23H,1,6-9,12-13H2,2-4H3,(H,20,21)/t16-/m1/s1
InChIKeyXGJNCPFPNJOZAQ-MRXNPFEDSA-N
XLogP1.96
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549962
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
CID 110930320
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111551146
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228476
(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125647
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550932
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179656
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741678

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111550560) is (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is C=CCc1cc(C/N=C(\NCC)N2CC[C@@H](O)C2)cc(OC)c1OC.
What is the InChIKey of (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is XGJNCPFPNJOZAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-5-7-15-10-14(11-17(24-3)18(15)25-4)12-21-19(20-6-2)22-9-8-16(23)13-22/h5,10-11,16,23H,1,6-9,12-13H2,2-4H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 347.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).