2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine

C23H29N5O2 — CID 111925589

IUPAC2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H29N5O2/c1-4-25-23(26-15-18-7-5-17(14-24)6-8-18)27-19-9-10-28(16-19)20-11-21(29-2)13-22(12-20)30-3/h5-8,11-13,19H,4,9-10,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyNZPQZDMJEJBIMU-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.91
Rot. Bonds7

About 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine

2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine (PubChem CID 111925589) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
PubChem CID111925589
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H29N5O2/c1-4-25-23(26-15-18-7-5-17(14-24)6-8-18)27-19-9-10-28(16-19)20-11-21(29-2)13-22(12-20)30-3/h5-8,11-13,19H,4,9-10,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyNZPQZDMJEJBIMU-UHFFFAOYSA-N
XLogP2.91
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985468
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111924973
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111924859
2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919943
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111998334
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 109388113
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine (CID 111925589) is 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The InChIKey is NZPQZDMJEJBIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-25-23(26-15-18-7-5-17(14-24)6-8-18)27-19-9-10-28(16-19)20-11-21(29-2)13-22(12-20)30-3/h5-8,11-13,19H,4,9-10,15-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine has a molecular weight of 407.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine is sourced from PubChem (CID 111925589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).