N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C27H28ClN3O4 — CID 135971933

About N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135971933) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 135971933
• Molecular Formula: C27H28ClN3O4
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.18
• IUPAC Name: N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CCN(CC)c1ccc(/N=C2/C=C(NC(=O)c3ccc4c(c3)OCCO4)C(=O)C(Cl)=C2C)c(C)c1
• InChI: InChI=1S/C27H28ClN3O4/c1-5-31(6-2)19-8-9-20(16(3)13-19)29-21-15-22(26(32)25(28)17(21)4)30-27(33)18-7-10-23-24(14-18)35-12-11-34-23/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,30,33)/b29-21-
• InChIKey: AHGBHGGQVPKWOT-ANYBSYGZSA-N
• XLogP: 5.09
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135971933) is N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCN(CC)c1ccc(/N=C2/C=C(NC(=O)c3ccc4c(c3)OCCO4)C(=O)C(Cl)=C2C)c(C)c1.

What is the InChIKey of N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is AHGBHGGQVPKWOT-ANYBSYGZSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-5-31(6-2)19-8-9-20(16(3)13-19)29-21-15-22(26(32)25(28)17(21)4)30-27(33)18-7-10-23-24(14-18)35-12-11-34-23/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,30,33)/b29-21-.

What are the key properties of N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135971933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).