1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine

C21H27N5O2 — CID 111923749

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H27N5O2/c1-3-22-21(23-14-17-6-4-5-7-20(17)26(27)28)24-18-12-13-25(15-18)19-10-8-16(2)9-11-19/h4-11,18H,3,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyDNZNFXHWJKVNND-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.24
Rot. Bonds6

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111923749) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111923749
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H27N5O2/c1-3-22-21(23-14-17-6-4-5-7-20(17)26(27)28)24-18-12-13-25(15-18)19-10-8-16(2)9-11-19/h4-11,18H,3,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyDNZNFXHWJKVNND-UHFFFAOYSA-N
XLogP3.24
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111921663
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387900
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924465
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111923880
N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111923763
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111923421
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111923601
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine (CID 111923749) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is DNZNFXHWJKVNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-22-21(23-14-17-6-4-5-7-20(17)26(27)28)24-18-12-13-25(15-18)19-10-8-16(2)9-11-19/h4-11,18H,3,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 381.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111923749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).