N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide

C27H56N2O3 — CID 102116577

IUPACN-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)CCO
InChIInChI=1S/C27H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)28-21-22-29(23-25-30)24-26-31/h30-31H,2-26H2,1H3,(H,28,32)
InChIKeyUYSXUSLZNPVVCF-UHFFFAOYSA-N
MW456.76 g/mol
LogP5.82
Rot. Bonds26

About N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide

N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide (PubChem CID 102116577) has the molecular formula C27H56N2O3 and a molecular weight of 456.76 g/mol. Its IUPAC name is N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide.

Molecular Properties

Compound NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
PubChem CID102116577
Molecular FormulaC27H56N2O3
Molecular Weight456.76 g/mol
Exact Mass456.43
IUPAC NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)CCO
InChIInChI=1S/C27H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)28-21-22-29(23-25-30)24-26-31/h30-31H,2-26H2,1H3,(H,28,32)
InChIKeyUYSXUSLZNPVVCF-UHFFFAOYSA-N
XLogP5.82
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19068804
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CID 23372327
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azanium 2-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid
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N-[2-[2-(heptanoylamino)ethyl-[2-(propanoylamino)ethyl]amino]ethyl]heptanamide
CID 90956908
sodium;2-[2-(hexadecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173090653
(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128
sodium 2-[2-hydroxyethyl-[2-(octadecanoylamino)ethyl]amino]acetate
CID 23668680
sodium 2-[2-hydroxyethyl-[2-(undecanoylamino)ethyl]amino]acetate
CID 141154076
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141
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CID 155083884
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CID 102117853

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide?
The IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide (CID 102116577) is N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide.
What is the SMILES notation for N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide?
The canonical SMILES for N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide is CCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)CCO.
What is the InChIKey of N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide?
The InChIKey is UYSXUSLZNPVVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)28-21-22-29(23-25-30)24-26-31/h30-31H,2-26H2,1H3,(H,28,32).
What are the key properties of N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide?
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide has a molecular weight of 456.76 g/mol, XLogP of 5.82, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide is sourced from PubChem (CID 102116577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).