1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine

C23H31N5O3 — CID 111292087

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H31N5O3/c1-3-24-23(25-16-18-6-10-20(11-7-18)28(29)30)26-17-22(27-14-4-5-15-27)19-8-12-21(31-2)13-9-19/h6-13,22H,3-5,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyDDIPFDWLYFJWIH-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.50
Rot. Bonds9

About 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine

1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111292087) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111292087
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H31N5O3/c1-3-24-23(25-16-18-6-10-20(11-7-18)28(29)30)26-17-22(27-14-4-5-15-27)19-8-12-21(31-2)13-9-19/h6-13,22H,3-5,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyDDIPFDWLYFJWIH-UHFFFAOYSA-N
XLogP3.50
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.50
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine 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

1-ethyl-2-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326719
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111795345
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008094
5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908418
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111292053
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304866
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967406
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111309558
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111309025
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111291669
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111795332
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291442

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine (CID 111292087) is 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(c1ccc(OC)cc1)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is DDIPFDWLYFJWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-3-24-23(25-16-18-6-10-20(11-7-18)28(29)30)26-17-22(27-14-4-5-15-27)19-8-12-21(31-2)13-9-19/h6-13,22H,3-5,14-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine?
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 425.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111292087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).