1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C19H21FN4O2 — CID 111638072

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C19H21FN4O2/c1-21-18(22-12-14-5-2-3-8-17(14)24(25)26)23-13-19(9-10-19)15-6-4-7-16(20)11-15/h2-8,11H,9-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyIOASARPJTUBZEI-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.13
Rot. Bonds6

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111638072) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111638072
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C19H21FN4O2/c1-21-18(22-12-14-5-2-3-8-17(14)24(25)26)23-13-19(9-10-19)15-6-4-7-16(20)11-15/h2-8,11H,9-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyIOASARPJTUBZEI-UHFFFAOYSA-N
XLogP3.13
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638964
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111396080
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111638448
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111638400
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111638605
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847516

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 111638072) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(\NCc1ccccc1[N+](=O)[O-])NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is IOASARPJTUBZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-21-18(22-12-14-5-2-3-8-17(14)24(25)26)23-13-19(9-10-19)15-6-4-7-16(20)11-15/h2-8,11H,9-10,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 356.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111638072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).