N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide

C28H47N3O6 — CID 177429891

IUPACN,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide
SMILESCCCCCCNC(=O)CCC(NC(=O)c1ccccc1OCCOCCO)C(=O)NCCCCCC
InChIInChI=1S/C28H47N3O6/c1-3-5-7-11-17-29-26(33)16-15-24(28(35)30-18-12-8-6-4-2)31-27(34)23-13-9-10-14-25(23)37-22-21-36-20-19-32/h9-10,13-14,24,32H,3-8,11-12,15-22H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)
InChIKeyLHAWSZHCVHMGTP-UHFFFAOYSA-N
MW521.70 g/mol
LogP3.35
Rot. Bonds22

About N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide

N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide (PubChem CID 177429891) has the molecular formula C28H47N3O6 and a molecular weight of 521.70 g/mol. Its IUPAC name is N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide.

Molecular Properties

Compound NameN,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide
PubChem CID177429891
Molecular FormulaC28H47N3O6
Molecular Weight521.70 g/mol
Exact Mass521.35
IUPAC NameN,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide
SMILESCCCCCCNC(=O)CCC(NC(=O)c1ccccc1OCCOCCO)C(=O)NCCCCCC
InChIInChI=1S/C28H47N3O6/c1-3-5-7-11-17-29-26(33)16-15-24(28(35)30-18-12-8-6-4-2)31-27(34)23-13-9-10-14-25(23)37-22-21-36-20-19-32/h9-10,13-14,24,32H,3-8,11-12,15-22H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)
InChIKeyLHAWSZHCVHMGTP-UHFFFAOYSA-N
XLogP3.35
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibutyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide
CID 177414776
(2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide
CID 177395306
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 139804241
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide
CID 177405208
N-(6-aminohexyl)-2-dodecoxybenzamide
CID 10319064
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
N-(2-aminoethyl)-2-hexoxybenzamide
CID 90319052
(2S)-2-[[2-(2-ethoxyethoxy)benzoyl]amino]propanoic acid
CID 119237944

Frequently Asked Questions

What is the IUPAC name of N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide?
The IUPAC name of N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide (CID 177429891) is N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide.
What is the SMILES notation for N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide?
The canonical SMILES for N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide is CCCCCCNC(=O)CCC(NC(=O)c1ccccc1OCCOCCO)C(=O)NCCCCCC.
What is the InChIKey of N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide?
The InChIKey is LHAWSZHCVHMGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O6/c1-3-5-7-11-17-29-26(33)16-15-24(28(35)30-18-12-8-6-4-2)31-27(34)23-13-9-10-14-25(23)37-22-21-36-20-19-32/h9-10,13-14,24,32H,3-8,11-12,15-22H2,1-2H3,(H,29,33)(H,30,35)(H,31,34).
What are the key properties of N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide?
N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide has a molecular weight of 521.70 g/mol, XLogP of 3.35, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide is sourced from PubChem (CID 177429891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).