[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate

C30H42N4O5 — CID 86625845

About [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate

[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate (PubChem CID 86625845) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate
• PubChem CID: 86625845
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)ON=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(N)=O)cc3)CC2)cc1
• InChI: InChI=1S/C30H42N4O5/c1-30(2,3)29(36)39-33-27(31)23-7-11-25(12-8-23)37-20-4-6-22-15-18-34(19-16-22)17-5-21-38-26-13-9-24(10-14-26)28(32)35/h7-14,22H,4-6,15-21H2,1-3H3,(H2,31,33)(H2,32,35)
• InChIKey: GJRYOAWGBVBTHT-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 129.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate?

The IUPAC name of [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate (CID 86625845) is [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate.

What is the SMILES notation for [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate?

The canonical SMILES for [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(N)=O)cc3)CC2)cc1.

What is the InChIKey of [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate?

The InChIKey is GJRYOAWGBVBTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-30(2,3)29(36)39-33-27(31)23-7-11-25(12-8-23)37-20-4-6-22-15-18-34(19-16-22)17-5-21-38-26-13-9-24(10-14-26)28(32)35/h7-14,22H,4-6,15-21H2,1-3H3,(H2,31,33)(H2,32,35).

What are the key properties of [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate?

[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 538.69 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 86625845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).