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

C22H30IN5O4 — CID 109388658

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C22H29N5O4.HI/c1-23-22(24-15-16-6-4-5-7-21(16)27(28)29)25-17-8-10-26(11-9-17)18-12-19(30-2)14-20(13-18)31-3;/h4-7,12-14,17H,8-11,15H2,1-3H3,(H2,23,24,25);1H
InChIKeyHOOJXCJWCAHWRX-UHFFFAOYSA-N
MW555.42 g/mol
LogP3.56
Rot. Bonds7

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

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 109388658) has the molecular formula C22H30IN5O4 and a molecular weight of 555.42 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID109388658
Molecular FormulaC22H30IN5O4
Molecular Weight555.42 g/mol
Exact Mass555.13
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C22H29N5O4.HI/c1-23-22(24-15-16-6-4-5-7-21(16)27(28)29)25-17-8-10-26(11-9-17)18-12-19(30-2)14-20(13-18)31-3;/h4-7,12-14,17H,8-11,15H2,1-3H3,(H2,23,24,25);1H
InChIKeyHOOJXCJWCAHWRX-UHFFFAOYSA-N
XLogP3.56
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.42
LogP ≤ 53.56
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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388636
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387900
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111917004
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 109387211
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 109462622
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111922274
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111925074
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109387524
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111918525
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 109387206

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 109388658) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is HOOJXCJWCAHWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4.HI/c1-23-22(24-15-16-6-4-5-7-21(16)27(28)29)25-17-8-10-26(11-9-17)18-12-19(30-2)14-20(13-18)31-3;/h4-7,12-14,17H,8-11,15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 555.42 g/mol, XLogP of 3.56, 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)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109388658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).