4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide

C28H37N7O4 — CID 89346427

About 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide

4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 89346427) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 89346427
• Molecular Formula: C28H37N7O4
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.29
• IUPAC Name: 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)C(/C=C\N)=C/C=C)c2ccc(OCCN(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C28H37N7O4/c1-5-7-20(14-15-29)27(36)33-34-28(37)25(32-22-11-8-19(9-12-22)26(30)31)21-10-13-23(24(18-21)38-6-2)39-17-16-35(3)4/h5,7-15,18,25,32H,1,6,16-17,29H2,2-4H3,(H3,30,31)(H,33,36)(H,34,37)/b15-14-,20-7+
• InChIKey: ZFSMTAFENPLOBX-NFMBNXISSA-N
• XLogP: 2.20
• TPSA: 167.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 89346427) is 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)C(/C=C\N)=C/C=C)c2ccc(OCCN(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is ZFSMTAFENPLOBX-NFMBNXISSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-5-7-20(14-15-29)27(36)33-34-28(37)25(32-22-11-8-19(9-12-22)26(30)31)21-10-13-23(24(18-21)38-6-2)39-17-16-35(3)4/h5,7-15,18,25,32H,1,6,16-17,29H2,2-4H3,(H3,30,31)(H,33,36)(H,34,37)/b15-14-,20-7+.

What are the key properties of 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide?

4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 535.65 g/mol, XLogP of 2.20, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 89346427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).