1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C23H38N4O3 — CID 109492163

About 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 109492163) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• PubChem CID: 109492163
• Molecular Formula: C23H38N4O3
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.29
• IUPAC Name: 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• SMILES: CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCC(O)c1cccc(OC(C)C)c1
• InChI: InChI=1S/C23H38N4O3/c1-6-24-22(26-16-23(12-7-8-13-23)21(29)27(4)5)25-15-20(28)18-10-9-11-19(14-18)30-17(2)3/h9-11,14,17,20,28H,6-8,12-13,15-16H2,1-5H3,(H2,24,25,26)
• InChIKey: ZFDPIOGBGNXTPH-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 86.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The IUPAC name of 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 109492163) is 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCC(O)c1cccc(OC(C)C)c1.

What is the InChIKey of 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The InChIKey is ZFDPIOGBGNXTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-6-24-22(26-16-23(12-7-8-13-23)21(29)27(4)5)25-15-20(28)18-10-9-11-19(14-18)30-17(2)3/h9-11,14,17,20,28H,6-8,12-13,15-16H2,1-5H3,(H2,24,25,26).

What are the key properties of 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 418.58 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 109492163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).