N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

C30H36F2N6O2 — CID 163810860

About N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (PubChem CID 163810860) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
• PubChem CID: 163810860
• Molecular Formula: C30H36F2N6O2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.29
• IUPAC Name: N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
• SMILES: [H]/N=C(/NC(=O)c1ccc(N2CCNCC2)cc1NC1CCOCC1)C1C=C(Cc2cc(F)cc(F)c2)C=CC1N
• InChI: InChI=1S/C30H36F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27(33)26(16-19)29(34)37-30(39)25-3-2-24(38-9-7-35-8-10-38)18-28(25)36-23-5-11-40-12-6-23/h1-4,14-18,23,26-27,35-36H,5-13,33H2,(H2,34,37,39)
• InChIKey: NNCMREVLNOYHDB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 115.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

The IUPAC name of N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (CID 163810860) is N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

What is the SMILES notation for N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

The canonical SMILES for N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is [H]/N=C(/NC(=O)c1ccc(N2CCNCC2)cc1NC1CCOCC1)C1C=C(Cc2cc(F)cc(F)c2)C=CC1N.

What is the InChIKey of N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

The InChIKey is NNCMREVLNOYHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27(33)26(16-19)29(34)37-30(39)25-3-2-24(38-9-7-35-8-10-38)18-28(25)36-23-5-11-40-12-6-23/h1-4,14-18,23,26-27,35-36H,5-13,33H2,(H2,34,37,39).

What are the key properties of N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide has a molecular weight of 550.65 g/mol, XLogP of 3.35, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 163810860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).