heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate

C30H39N3O5 — CID 70075192

About heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate

heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 70075192) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

• Compound Name: heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
• PubChem CID: 70075192
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
• SMILES: CCCCCCCOC(=O)CC1COc2cc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)ccc2C1
• InChI: InChI=1S/C30H39N3O5/c1-2-3-4-5-6-15-37-29(34)19-24-18-26-11-12-27(20-28(26)38-22-24)32-30(35)25-9-7-23(8-10-25)21-31-33-13-16-36-17-14-33/h7-12,20-21,24H,2-6,13-19,22H2,1H3,(H,32,35)
• InChIKey: LWZAYHPUGLGCMU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?

The IUPAC name of heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate (CID 70075192) is heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate.

What is the SMILES notation for heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?

The canonical SMILES for heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate is CCCCCCCOC(=O)CC1COc2cc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)ccc2C1.

What is the InChIKey of heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?

The InChIKey is LWZAYHPUGLGCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-2-3-4-5-6-15-37-29(34)19-24-18-26-11-12-27(20-28(26)38-22-24)32-30(35)25-9-7-23(8-10-25)21-31-33-13-16-36-17-14-33/h7-12,20-21,24H,2-6,13-19,22H2,1H3,(H,32,35).

What are the key properties of heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?

heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 521.66 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 70075192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).