4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide

C24H35N7 — CID 176539405

IUPAC4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILES[H]/N=C/N=C(\NC1=CC=CC(C)C1)N1CCN(C2=CNC3C=CC=CC3N2)CC1C(C)C
InChIInChI=1S/C24H35N7/c1-17(2)22-15-30(23-14-26-20-9-4-5-10-21(20)29-23)11-12-31(22)24(27-16-25)28-19-8-6-7-18(3)13-19/h4-10,14,16-18,20-22,26,29H,11-13,15H2,1-3H3,(H2,25,27,28)
InChIKeyLOAYBAXKMOZHLE-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.52
Rot. Bonds4

About 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide

4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 176539405) has the molecular formula C24H35N7 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide
PubChem CID176539405
Molecular FormulaC24H35N7
Molecular Weight421.59 g/mol
Exact Mass421.30
IUPAC Name4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILES[H]/N=C/N=C(\NC1=CC=CC(C)C1)N1CCN(C2=CNC3C=CC=CC3N2)CC1C(C)C
InChIInChI=1S/C24H35N7/c1-17(2)22-15-30(23-14-26-20-9-4-5-10-21(20)29-23)11-12-31(22)24(27-16-25)28-19-8-6-7-18(3)13-19/h4-10,14,16-18,20-22,26,29H,11-13,15H2,1-3H3,(H2,25,27,28)
InChIKeyLOAYBAXKMOZHLE-UHFFFAOYSA-N
XLogP2.52
TPSA78.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide (CID 176539405) is 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide is [H]/N=C/N=C(\NC1=CC=CC(C)C1)N1CCN(C2=CNC3C=CC=CC3N2)CC1C(C)C.
What is the InChIKey of 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is LOAYBAXKMOZHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7/c1-17(2)22-15-30(23-14-26-20-9-4-5-10-21(20)29-23)11-12-31(22)24(27-16-25)28-19-8-6-7-18(3)13-19/h4-10,14,16-18,20-22,26,29H,11-13,15H2,1-3H3,(H2,25,27,28).
What are the key properties of 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide?
4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 421.59 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 176539405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).