N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide

C21H28IN5O3 — CID 111363356

IUPACN'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(CCOc2ccccc2)CC1.I
InChIInChI=1S/C21H27N5O3.HI/c1-22-21(23-17-18-6-5-7-19(16-18)26(27)28)25-12-10-24(11-13-25)14-15-29-20-8-3-2-4-9-20;/h2-9,16H,10-15,17H2,1H3,(H,22,23);1H
InChIKeyGCJXBIKORBWRQL-UHFFFAOYSA-N
MW525.39 g/mol
LogP2.98
Rot. Bonds7

About N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111363356) has the molecular formula C21H28IN5O3 and a molecular weight of 525.39 g/mol. Its IUPAC name is N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111363356
Molecular FormulaC21H28IN5O3
Molecular Weight525.39 g/mol
Exact Mass525.12
IUPAC NameN'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(CCOc2ccccc2)CC1.I
InChIInChI=1S/C21H27N5O3.HI/c1-22-21(23-17-18-6-5-7-19(16-18)26(27)28)25-12-10-24(11-13-25)14-15-29-20-8-3-2-4-9-20;/h2-9,16H,10-15,17H2,1H3,(H,22,23);1H
InChIKeyGCJXBIKORBWRQL-UHFFFAOYSA-N
XLogP2.98
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111419624
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419834
4-(4-methoxyphenyl)-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111242847
N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263714
N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111421361
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527333
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748830
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111277283
2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide (CID 111363356) is N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(CCOc2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GCJXBIKORBWRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.HI/c1-22-21(23-17-18-6-5-7-19(16-18)26(27)28)25-12-10-24(11-13-25)14-15-29-20-8-3-2-4-9-20;/h2-9,16H,10-15,17H2,1H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 525.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111363356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).