N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide

C25H34IN3O2 — CID 142618890

About N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide

N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide (PubChem CID 142618890) has the molecular formula C25H34IN3O2 and a molecular weight of 535.47 g/mol. Its IUPAC name is N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide
• PubChem CID: 142618890
• Molecular Formula: C25H34IN3O2
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.17
• IUPAC Name: N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2/C=I/NN)cc1)[C@H](C(C)=O)C(C)C
• InChI: InChI=1S/C25H34IN3O2/c1-5-6-11-24(31)29(25(18(2)3)19(4)30)17-20-12-14-21(15-13-20)23-10-8-7-9-22(23)16-26-28-27/h7-10,12-16,18,25,28H,5-6,11,17,27H2,1-4H3/t25-/m0/s1
• InChIKey: HAWXVJKHEYTWMO-VWLOTQADSA-N
• XLogP: 4.99
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide?

The IUPAC name of N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide (CID 142618890) is N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide.

What is the SMILES notation for N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide?

The canonical SMILES for N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2/C=I/NN)cc1)[C@H](C(C)=O)C(C)C.

What is the InChIKey of N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide?

The InChIKey is HAWXVJKHEYTWMO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34IN3O2/c1-5-6-11-24(31)29(25(18(2)3)19(4)30)17-20-12-14-21(15-13-20)23-10-8-7-9-22(23)16-26-28-27/h7-10,12-16,18,25,28H,5-6,11,17,27H2,1-4H3/t25-/m0/s1.

What are the key properties of N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide?

N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide has a molecular weight of 535.47 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide is sourced from PubChem (CID 142618890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).