3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide

C41H83N5O3 — CID 90978908

IUPAC3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide
SMILESCCC(C)(C)CC(C)(C)CNC(=O)CCN(C)CCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C41H83N5O3/c1-17-38(8,9)29-41(14,15)32-44-33(47)19-24-45(16)22-18-23-46(25-20-34(48)42-30-39(10,11)27-36(2,3)4)26-21-35(49)43-31-40(12,13)28-37(5,6)7/h17-32H2,1-16H3,(H,42,48)(H,43,49)(H,44,47)
InChIKeyCDXKOHCIWICBDW-UHFFFAOYSA-N
MW694.15 g/mol
LogP7.91
Rot. Bonds24

About 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide

3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide (PubChem CID 90978908) has the molecular formula C41H83N5O3 and a molecular weight of 694.15 g/mol. Its IUPAC name is 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide.

Molecular Properties

Compound Name3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide
PubChem CID90978908
Molecular FormulaC41H83N5O3
Molecular Weight694.15 g/mol
Exact Mass693.65
IUPAC Name3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide
SMILESCCC(C)(C)CC(C)(C)CNC(=O)CCN(C)CCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C41H83N5O3/c1-17-38(8,9)29-41(14,15)32-44-33(47)19-24-45(16)22-18-23-46(25-20-34(48)42-30-39(10,11)27-36(2,3)4)26-21-35(49)43-31-40(12,13)28-37(5,6)7/h17-32H2,1-16H3,(H,42,48)(H,43,49)(H,44,47)
InChIKeyCDXKOHCIWICBDW-UHFFFAOYSA-N
XLogP7.91
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.15
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(3,3-dimethylbutanoylamino)hexyl]-3,3-dimethylbutanamide
CID 4454112
N-(6-Amino-2,2,4(or2,4,4)-trimethylhexyl)-3-((6-amino-2,2,4(or2,4,4)-trimethylhexyl)amino)propionamide, mono(2-cyanoethyl) derivative
CID 56842696
3-(dimethylamino)-N-[6-[3-(dimethylamino)propanoylamino]hexyl]propanamide
CID 3839560
1-N,1-N,1-N-tris(2-ethylhexyl)methanetricarboxamide
CID 20077388
[3-(4,4-Dimethylpentylamino)-3-oxopropyl]azanium
CID 20608663
3-amino-N-(4,4-dimethylpentyl)propanamide
CID 20608664
2-tert-butyl-N-[3-(diethylamino)propyl]-2,4,4-trimethylpentanamide
CID 20759424
2-tert-butyl-N-[3-(dimethylamino)propyl]-4,4-dimethylpentanamide
CID 20759425
2-tert-butyl-N-[3-[ethyl(methyl)amino]propyl]-2,4,4-trimethylpentanamide
CID 20759426
[3-(4,4-Dimethylpentylamino)-3-oxopropyl]azanide
CID 20773510
2-tert-butyl-N-[3-(diethylamino)propyl]-4,4-dimethylpentanamide
CID 21018113
3-(dipropylamino)-N-(2-ethylhexyl)propanamide
CID 23363411

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide?
The IUPAC name of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide (CID 90978908) is 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide.
What is the SMILES notation for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide?
The canonical SMILES for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide is CCC(C)(C)CC(C)(C)CNC(=O)CCN(C)CCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide?
The InChIKey is CDXKOHCIWICBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83N5O3/c1-17-38(8,9)29-41(14,15)32-44-33(47)19-24-45(16)22-18-23-46(25-20-34(48)42-30-39(10,11)27-36(2,3)4)26-21-35(49)43-31-40(12,13)28-37(5,6)7/h17-32H2,1-16H3,(H,42,48)(H,43,49)(H,44,47).
What are the key properties of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide?
3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide has a molecular weight of 694.15 g/mol, XLogP of 7.91, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide is sourced from PubChem (CID 90978908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).