N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide

C20H25N5O2 — CID 111421361

IUPACN'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C20H25N5O2/c1-16-5-3-7-18(13-16)23-9-11-24(12-10-23)20(21-2)22-15-17-6-4-8-19(14-17)25(26)27/h3-8,13-14H,9-12,15H2,1-2H3,(H,21,22)
InChIKeySZIBOIUFFQYKJC-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.80
Rot. Bonds4

About N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide

N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111421361) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID111421361
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C20H25N5O2/c1-16-5-3-7-18(13-16)23-9-11-24(12-10-23)20(21-2)22-15-17-6-4-8-19(14-17)25(26)27/h3-8,13-14H,9-12,15H2,1-2H3,(H,21,22)
InChIKeySZIBOIUFFQYKJC-UHFFFAOYSA-N
XLogP2.80
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

4-(4-methoxyphenyl)-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111242847
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
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263714
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111363356
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
N-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 111421361) is N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is SZIBOIUFFQYKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-16-5-3-7-18(13-16)23-9-11-24(12-10-23)20(21-2)22-15-17-6-4-8-19(14-17)25(26)27/h3-8,13-14H,9-12,15H2,1-2H3,(H,21,22).
What are the key properties of N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 367.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111421361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).