1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C21H28IN5O4 — CID 111925074

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
InChIInChI=1S/C21H27N5O4.HI/c1-22-21(23-13-15-4-6-17(7-5-15)26(27)28)24-16-8-9-25(14-16)18-10-19(29-2)12-20(11-18)30-3;/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyMGHHRJKVTCEVRH-UHFFFAOYSA-N
MW541.39 g/mol
LogP3.17
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111925074) has the molecular formula C21H28IN5O4 and a molecular weight of 541.39 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111925074
Molecular FormulaC21H28IN5O4
Molecular Weight541.39 g/mol
Exact Mass541.12
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
InChIInChI=1S/C21H27N5O4.HI/c1-22-21(23-13-15-4-6-17(7-5-15)26(27)28)24-16-8-9-25(14-16)18-10-19(29-2)12-20(11-18)30-3;/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyMGHHRJKVTCEVRH-UHFFFAOYSA-N
XLogP3.17
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111925528
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111924951
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111925402
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111925510
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111922441
3-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111925108
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109388658
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 109387253
1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991418

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111925074) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is MGHHRJKVTCEVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4.HI/c1-22-21(23-13-15-4-6-17(7-5-15)26(27)28)24-16-8-9-25(14-16)18-10-19(29-2)12-20(11-18)30-3;/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 541.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111925074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).