1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C19H22ClN5O2 — CID 109462622

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H22ClN5O2/c1-21-19(22-12-14-5-2-3-8-18(14)25(26)27)23-16-9-10-24(13-16)17-7-4-6-15(20)11-17/h2-8,11,16H,9-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyLGRAPYFAFGVNMI-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.19
Rot. Bonds5

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 109462622) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID109462622
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H22ClN5O2/c1-21-19(22-12-14-5-2-3-8-18(14)25(26)27)23-16-9-10-24(13-16)17-7-4-6-15(20)11-17/h2-8,11,16H,9-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyLGRAPYFAFGVNMI-UHFFFAOYSA-N
XLogP3.19
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.19
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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111917004
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111922274
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109463710
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 109462860
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109462859
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109388658
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111918525
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 109464033

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 109462622) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is LGRAPYFAFGVNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-21-19(22-12-14-5-2-3-8-18(14)25(26)27)23-16-9-10-24(13-16)17-7-4-6-15(20)11-17/h2-8,11,16H,9-10,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 387.87 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 109462622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).