N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide

C23H25N7 — CID 134172438

IUPACN'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1N(C)/C(=N/C#N)N1CCN(c2cnc3ccccc3n2)CC1C
InChIInChI=1S/C23H25N7/c1-17-8-4-7-11-21(17)28(3)23(26-16-24)30-13-12-29(15-18(30)2)22-14-25-19-9-5-6-10-20(19)27-22/h4-11,14,18H,12-13,15H2,1-3H3/b26-23-
InChIKeyHBABNCKPQMIUKT-RWEWTDSWSA-N
MW399.50 g/mol
LogP3.42
Rot. Bonds2

About N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide

N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide (PubChem CID 134172438) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide
PubChem CID134172438
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC NameN'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1N(C)/C(=N/C#N)N1CCN(c2cnc3ccccc3n2)CC1C
InChIInChI=1S/C23H25N7/c1-17-8-4-7-11-21(17)28(3)23(26-16-24)30-13-12-29(15-18(30)2)22-14-25-19-9-5-6-10-20(19)27-22/h4-11,14,18H,12-13,15H2,1-3H3/b26-23-
InChIKeyHBABNCKPQMIUKT-RWEWTDSWSA-N
XLogP3.42
TPSA71.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-methyl-4-quinoxalin-2-ylpiperazin-1-yl]propan-2-ol
CID 98763653
(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 118496075
N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 141390747
2-(4-hydroxypiperazin-1-yl)quinoxaline
CID 46878257
N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide
CID 141390773
[(3S)-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 33370711
2-methyl-3-(4-quinoxalin-2-ylpiperazin-1-yl)quinoxaline
CID 108776804
1-[4-(3-methyl-4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]ethanol
CID 22088662
N'-(2-fluorophenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide
CID 141390749
(3S)-1-quinoxalin-2-ylpyrrolidin-3-amine;hydrochloride
CID 71643977
2-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]quinoxaline
CID 172892521
N-(2,6-dimethylphenyl)-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 46354237

Frequently Asked Questions

What is the IUPAC name of N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide (CID 134172438) is N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide is Cc1ccccc1N(C)/C(=N/C#N)N1CCN(c2cnc3ccccc3n2)CC1C.
What is the InChIKey of N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The InChIKey is HBABNCKPQMIUKT-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H25N7/c1-17-8-4-7-11-21(17)28(3)23(26-16-24)30-13-12-29(15-18(30)2)22-14-25-19-9-5-6-10-20(19)27-22/h4-11,14,18H,12-13,15H2,1-3H3/b26-23-.
What are the key properties of N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide has a molecular weight of 399.50 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N,2-dimethyl-N-(2-methylphenyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 134172438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).