N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

C22H29N5O4 — CID 111541420

IUPACN-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H29N5O4/c1-30-16-11-23-22(24-17-18-3-5-20(6-4-18)27(28)29)26-14-12-25(13-15-26)19-7-9-21(31-2)10-8-19/h3-10H,11-17H2,1-2H3,(H,23,24)
InChIKeyHHVWVOYEXVBFIU-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.52
Rot. Bonds8

About N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111541420) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID111541420
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC NameN-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H29N5O4/c1-30-16-11-23-22(24-17-18-3-5-20(6-4-18)27(28)29)26-14-12-25(13-15-26)19-7-9-21(31-2)10-8-19/h3-10H,11-17H2,1-2H3,(H,23,24)
InChIKeyHHVWVOYEXVBFIU-UHFFFAOYSA-N
XLogP2.52
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111538810
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111493582
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242263
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
4-(4-methoxyphenyl)-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111242847
N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495363
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 31544013
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111493597

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 111541420) is N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is HHVWVOYEXVBFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-30-16-11-23-22(24-17-18-3-5-20(6-4-18)27(28)29)26-14-12-25(13-15-26)19-7-9-21(31-2)10-8-19/h3-10H,11-17H2,1-2H3,(H,23,24).
What are the key properties of N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 427.51 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111541420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).