N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide

C33H39N5O4 — CID 91245382

About N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide (PubChem CID 91245382) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
• PubChem CID: 91245382
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
• SMILES: CCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)N=C1COC=C(CC2=CC=CCC2)O1
• InChI: InChI=1S/C33H39N5O4/c1-2-37-18-8-11-27(37)21-38(33(40)36-31-23-41-22-28(42-31)19-24-9-4-3-5-10-24)20-25-14-16-26(17-15-25)32(39)35-30-13-7-6-12-29(30)34/h3-4,6-7,9,12-17,22,27H,2,5,8,10-11,18-21,23,34H2,1H3,(H,35,39)
• InChIKey: BOYALWROVRKBCG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 109.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide (CID 91245382) is N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide is CCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)N=C1COC=C(CC2=CC=CCC2)O1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?

The InChIKey is BOYALWROVRKBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-2-37-18-8-11-27(37)21-38(33(40)36-31-23-41-22-28(42-31)19-24-9-4-3-5-10-24)20-25-14-16-26(17-15-25)32(39)35-30-13-7-6-12-29(30)34/h3-4,6-7,9,12-17,22,27H,2,5,8,10-11,18-21,23,34H2,1H3,(H,35,39).

What are the key properties of N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide has a molecular weight of 569.71 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide is sourced from PubChem (CID 91245382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).