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

C22H29N5O3 — CID 111323000

IUPAC1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C22H29N5O3/c1-23-22(24-15-17-9-11-18(12-10-17)27(28)29)25-16-20(26-13-5-6-14-26)19-7-3-4-8-21(19)30-2/h3-4,7-12,20H,5-6,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyOLXYNZLDXNTBTG-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.11
Rot. Bonds8

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

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111323000) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111323000
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C22H29N5O3/c1-23-22(24-15-17-9-11-18(12-10-17)27(28)29)25-16-20(26-13-5-6-14-26)19-7-3-4-8-21(19)30-2/h3-4,7-12,20H,5-6,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyOLXYNZLDXNTBTG-UHFFFAOYSA-N
XLogP3.11
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.11
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'}

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Related Compounds

2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326718
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111322752
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111322343
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322863
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939738
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322654
1-tert-butyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110966240
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111605255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111323035

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (CID 111323000) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is C/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is OLXYNZLDXNTBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-23-22(24-15-17-9-11-18(12-10-17)27(28)29)25-16-20(26-13-5-6-14-26)19-7-3-4-8-21(19)30-2/h3-4,7-12,20H,5-6,13-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 411.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111323000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).