N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide

C31H38N6O4 — CID 90938290

About N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 90938290) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
• PubChem CID: 90938290
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
• SMILES: CCN(CC)CCN(Cc1ccc(C(=O)Nc2ccccc2N)nc1)C(=O)N=C1COC=C(CC2=CC=CCC2)O1
• InChI: InChI=1S/C31H38N6O4/c1-3-36(4-2)16-17-37(31(39)35-29-22-40-21-25(41-29)18-23-10-6-5-7-11-23)20-24-14-15-28(33-19-24)30(38)34-27-13-9-8-12-26(27)32/h5-6,8-10,12-15,19,21H,3-4,7,11,16-18,20,22,32H2,1-2H3,(H,34,38)
• InChIKey: BDBQDGLZTGOEST-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 122.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide (CID 90938290) is N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide is CCN(CC)CCN(Cc1ccc(C(=O)Nc2ccccc2N)nc1)C(=O)N=C1COC=C(CC2=CC=CCC2)O1.

What is the InChIKey of N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?

The InChIKey is BDBQDGLZTGOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-3-36(4-2)16-17-37(31(39)35-29-22-40-21-25(41-29)18-23-10-6-5-7-11-23)20-24-14-15-28(33-19-24)30(38)34-27-13-9-8-12-26(27)32/h5-6,8-10,12-15,19,21H,3-4,7,11,16-18,20,22,32H2,1-2H3,(H,34,38).

What are the key properties of N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[2-(diethylamino)ethyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 90938290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).