4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

C27H33BrN6O4 — CID 89346423

About 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 89346423) has the molecular formula C27H33BrN6O4 and a molecular weight of 585.50 g/mol. Its IUPAC name is 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 89346423
• Molecular Formula: C27H33BrN6O4
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.17
• IUPAC Name: 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)C(=C)/C(Br)=C\C=C/N)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C27H33BrN6O4/c1-5-37-23-15-19(10-13-22(23)38-16(2)3)24(32-20-11-8-18(9-12-20)25(30)31)27(36)34-33-26(35)17(4)21(28)7-6-14-29/h6-16,24,32H,4-5,29H2,1-3H3,(H3,30,31)(H,33,35)(H,34,36)/b14-6-,21-7+
• InChIKey: HDDOGNYRTRBIAG-ZKELSDERSA-N
• XLogP: 3.76
• TPSA: 164.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 89346423) is 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)C(=C)/C(Br)=C\C=C/N)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is HDDOGNYRTRBIAG-ZKELSDERSA-N. The full InChI is InChI=1S/C27H33BrN6O4/c1-5-37-23-15-19(10-13-22(23)38-16(2)3)24(32-20-11-8-18(9-12-20)25(30)31)27(36)34-33-26(35)17(4)21(28)7-6-14-29/h6-16,24,32H,4-5,29H2,1-3H3,(H3,30,31)(H,33,35)(H,34,36)/b14-6-,21-7+.

What are the key properties of 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 585.50 g/mol, XLogP of 3.76, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 89346423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).