N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide

C24H29N9O — CID 123756810

IUPACN,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N(C)C)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n(N=C)/c3=N\C)cc2)CC1
InChIInChI=1S/C24H29N9O/c1-26-22-21(29-19-7-5-6-8-20(19)33(22)27-2)28-18-11-9-17(10-12-18)23(34)31-13-15-32(16-14-31)24(25)30(3)4/h5-12,25H,2,13-16H2,1,3-4H3,(H,28,29)/b25-24+,26-22-
InChIKeySHHBNSYHRYYHSL-LQMSAZQOSA-N
MW459.56 g/mol
LogP2.03
Rot. Bonds4

About N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide

N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide (PubChem CID 123756810) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide
PubChem CID123756810
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC NameN,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N(C)C)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n(N=C)/c3=N\C)cc2)CC1
InChIInChI=1S/C24H29N9O/c1-26-22-21(29-19-7-5-6-8-20(19)33(22)27-2)28-18-11-9-17(10-12-18)23(34)31-13-15-32(16-14-31)24(25)30(3)4/h5-12,25H,2,13-16H2,1,3-4H3,(H,28,29)/b25-24+,26-22-
InChIKeySHHBNSYHRYYHSL-LQMSAZQOSA-N
XLogP2.03
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide with MolForge

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Related Compounds

cyclopropyl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone
CID 73441895
tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate
CID 73442647
thiomorpholin-4-yl-[4-([1,2,4]triazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 144591518
ethane;molecular hydrogen;1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidin-4-one
CID 144591402
ethane;[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 144591459
[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 73388373
(4-pyridin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 22432629
1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidine-4-carboxylic acid
CID 73442170
1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 73442117
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 15990205
4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid
CID 20921364
(3-ethylpiperidin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone;formonitrile
CID 144591464

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide?
The IUPAC name of N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide (CID 123756810) is N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide?
The canonical SMILES for N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide is [H]/N=C(\N(C)C)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n(N=C)/c3=N\C)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide?
The InChIKey is SHHBNSYHRYYHSL-LQMSAZQOSA-N. The full InChI is InChI=1S/C24H29N9O/c1-26-22-21(29-19-7-5-6-8-20(19)33(22)27-2)28-18-11-9-17(10-12-18)23(34)31-13-15-32(16-14-31)24(25)30(3)4/h5-12,25H,2,13-16H2,1,3-4H3,(H,28,29)/b25-24+,26-22-.
What are the key properties of N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide?
N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide has a molecular weight of 459.56 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide is sourced from PubChem (CID 123756810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).