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

C21H27N5O2 — CID 111326718

IUPAC2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H27N5O2/c1-22-21(23-15-17-9-11-19(12-10-17)26(27)28)24-16-20(25-13-5-6-14-25)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,23,24)
InChIKeyYGQURRQZWBEDPY-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.10
Rot. Bonds7

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

2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111326718) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111326718
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H27N5O2/c1-22-21(23-15-17-9-11-19(12-10-17)26(27)28)24-16-20(25-13-5-6-14-25)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,23,24)
InChIKeyYGQURRQZWBEDPY-UHFFFAOYSA-N
XLogP3.10
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.10
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111323000
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111325934
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326719
N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325939
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326224
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326851
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326259
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325972
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325863
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872888

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111326718) is 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is C/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is YGQURRQZWBEDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-22-21(23-15-17-9-11-19(12-10-17)26(27)28)24-16-20(25-13-5-6-14-25)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 381.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111326718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).