3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide

C36H73N5O3 — CID 176600762

IUPAC3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide
SMILESCCCCCCC(CCCC)NC(=O)CCN(CCC(=O)NC(CCCC)CCCCCC)CCN1CCN(CCO)CC1
InChIInChI=1S/C36H73N5O3/c1-5-9-13-15-19-33(17-11-7-3)37-35(43)21-23-39(25-26-40-27-29-41(30-28-40)31-32-42)24-22-36(44)38-34(18-12-8-4)20-16-14-10-6-2/h33-34,42H,5-32H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyWNGGSFMRFNUOEY-UHFFFAOYSA-N
MW624.01 g/mol
LogP5.97
Rot. Bonds29

About 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide

3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide (PubChem CID 176600762) has the molecular formula C36H73N5O3 and a molecular weight of 624.01 g/mol. Its IUPAC name is 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide.

Molecular Properties

Compound Name3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide
PubChem CID176600762
Molecular FormulaC36H73N5O3
Molecular Weight624.01 g/mol
Exact Mass623.57
IUPAC Name3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide
SMILESCCCCCCC(CCCC)NC(=O)CCN(CCC(=O)NC(CCCC)CCCCCC)CCN1CCN(CCO)CC1
InChIInChI=1S/C36H73N5O3/c1-5-9-13-15-19-33(17-11-7-3)37-35(43)21-23-39(25-26-40-27-29-41(30-28-40)31-32-42)24-22-36(44)38-34(18-12-8-4)20-16-14-10-6-2/h33-34,42H,5-32H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyWNGGSFMRFNUOEY-UHFFFAOYSA-N
XLogP5.97
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.01
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
3-[3-(azocan-1-yl)propanoylamino]heptanoic acid
CID 46983237
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
4-hydroxy-N-octan-4-ylbutanamide
CID 106022325
4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
CID 176836303
3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-oxo-3-(tetradecan-2-ylamino)propyl]amino]propanamide
CID 89162934
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid
CID 175887141
4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 176836294
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
CID 71587173

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide?
The IUPAC name of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide (CID 176600762) is 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide.
What is the SMILES notation for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide?
The canonical SMILES for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide is CCCCCCC(CCCC)NC(=O)CCN(CCC(=O)NC(CCCC)CCCCCC)CCN1CCN(CCO)CC1.
What is the InChIKey of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide?
The InChIKey is WNGGSFMRFNUOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N5O3/c1-5-9-13-15-19-33(17-11-7-3)37-35(43)21-23-39(25-26-40-27-29-41(30-28-40)31-32-42)24-22-36(44)38-34(18-12-8-4)20-16-14-10-6-2/h33-34,42H,5-32H2,1-4H3,(H,37,43)(H,38,44).
What are the key properties of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide?
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide has a molecular weight of 624.01 g/mol, XLogP of 5.97, 29 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl-[3-oxo-3-(undecan-5-ylamino)propyl]amino]-N-undecan-5-ylpropanamide is sourced from PubChem (CID 176600762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).