N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

C26H35Cl2N5O4 — CID 11353394

About N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (PubChem CID 11353394) has the molecular formula C26H35Cl2N5O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
• PubChem CID: 11353394
• Molecular Formula: C26H35Cl2N5O4
• Molecular Weight: 552.50 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
• SMILES: CCN(CC)C(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(OC)c(OCCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C26H35Cl2N5O4/c1-4-33(5-2)25(35)21(7-6-13-31-26(29)30)32-24(34)18-9-11-22(36-3)23(15-18)37-14-12-17-8-10-19(27)16-20(17)28/h8-11,15-16,21H,4-7,12-14H2,1-3H3,(H,32,34)(H4,29,30,31)/t21-/m0/s1
• InChIKey: OFZAUYABIXXPNV-NRFANRHFSA-N
• XLogP: 3.64
• TPSA: 132.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?

The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (CID 11353394) is N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?

The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is CCN(CC)C(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(OC)c(OCCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?

The InChIKey is OFZAUYABIXXPNV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35Cl2N5O4/c1-4-33(5-2)25(35)21(7-6-13-31-26(29)30)32-24(34)18-9-11-22(36-3)23(15-18)37-14-12-17-8-10-19(27)16-20(17)28/h8-11,15-16,21H,4-7,12-14H2,1-3H3,(H,32,34)(H4,29,30,31)/t21-/m0/s1.

What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?

N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide has a molecular weight of 552.50 g/mol, XLogP of 3.64, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is sourced from PubChem (CID 11353394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).