3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide

C29H60N4O3 — CID 90867767

IUPAC3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
SMILESCCC(C)(C)CC(C)(C)CNC(=O)CCN(CCNCCO)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C29H60N4O3/c1-11-27(5,6)21-29(9,10)23-32-25(36)13-17-33(18-14-30-15-19-34)16-12-24(35)31-22-28(7,8)20-26(2,3)4/h30,34H,11-23H2,1-10H3,(H,31,35)(H,32,36)
InChIKeyIMRDMHGSRLEWAW-UHFFFAOYSA-N
MW512.82 g/mol
LogP4.20
Rot. Bonds19

About 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide

3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide (PubChem CID 90867767) has the molecular formula C29H60N4O3 and a molecular weight of 512.82 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide.

Molecular Properties

Compound Name3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
PubChem CID90867767
Molecular FormulaC29H60N4O3
Molecular Weight512.82 g/mol
Exact Mass512.47
IUPAC Name3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
SMILESCCC(C)(C)CC(C)(C)CNC(=O)CCN(CCNCCO)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C29H60N4O3/c1-11-27(5,6)21-29(9,10)23-32-25(36)13-17-33(18-14-30-15-19-34)16-12-24(35)31-22-28(7,8)20-26(2,3)4/h30,34H,11-23H2,1-10H3,(H,31,35)(H,32,36)
InChIKeyIMRDMHGSRLEWAW-UHFFFAOYSA-N
XLogP4.20
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.82
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl-[2-(2-hydroxyethylamino)ethyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide
CID 90920758
3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
CID 91045075
3-[2-(methylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
CID 89061413
3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
CID 90791613
1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one
CID 58040518
2-methylpropane;propane;N-(2,2,4,4-tetramethylhexyl)propanamide
CID 167513354
3-[2-[[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]-propan-2-ylamino]ethyl-propan-2-ylamino]-N-(2,2,4-trimethylpentyl)propanamide
CID 89061392
N-(2-hydroxyethyl)-3-[[3-(2-hydroxyethylamino)-3-oxopropyl]-(3-methylpentan-3-yl)amino]propanamide
CID 146205305
3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 161095929
3-[2-(2-hydroxyethylamino)ethyl-[3-hydroxy-3-(methylamino)propyl]amino]-N-methylpropanamide
CID 143379071
3-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]-N-methylpropanamide
CID 58105683
N-hexadecyl-3-[2-[2-hydroxyethyl(propyl)amino]ethylamino]propanamide
CID 58105699

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The IUPAC name of 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide (CID 90867767) is 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide.
What is the SMILES notation for 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The canonical SMILES for 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide is CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCNCCO)CCC(=O)NCC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The InChIKey is IMRDMHGSRLEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N4O3/c1-11-27(5,6)21-29(9,10)23-32-25(36)13-17-33(18-14-30-15-19-34)16-12-24(35)31-22-28(7,8)20-26(2,3)4/h30,34H,11-23H2,1-10H3,(H,31,35)(H,32,36).
What are the key properties of 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide has a molecular weight of 512.82 g/mol, XLogP of 4.20, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethylamino)ethyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide is sourced from PubChem (CID 90867767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).