3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione

C22H42Cl2N4O6 — CID 167202020

IUPAC3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione
SMILESCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)Cl)CC(O)Cl)NC1=O)CC(C)O
InChIInChI=1S/C22H42Cl2N4O6/c1-15(29)11-27(12-16(2)30)9-5-3-7-17-21(33)26-18(22(34)25-17)8-4-6-10-28(13-19(23)31)14-20(24)32/h15-20,29-32H,3-14H2,1-2H3,(H,25,34)(H,26,33)
InChIKeyKBWNYLZCVWHAIX-UHFFFAOYSA-N
MW529.51 g/mol
LogP-0.21
Rot. Bonds18

About 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione

3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione (PubChem CID 167202020) has the molecular formula C22H42Cl2N4O6 and a molecular weight of 529.51 g/mol. Its IUPAC name is 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione
PubChem CID167202020
Molecular FormulaC22H42Cl2N4O6
Molecular Weight529.51 g/mol
Exact Mass528.25
IUPAC Name3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione
SMILESCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)Cl)CC(O)Cl)NC1=O)CC(C)O
InChIInChI=1S/C22H42Cl2N4O6/c1-15(29)11-27(12-16(2)30)9-5-3-7-17-21(33)26-18(22(34)25-17)8-4-6-10-28(13-19(23)31)14-20(24)32/h15-20,29-32H,3-14H2,1-2H3,(H,25,34)(H,26,33)
InChIKeyKBWNYLZCVWHAIX-UHFFFAOYSA-N
XLogP-0.21
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione with MolForge

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Related Compounds

(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118606202
3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione
CID 147749001
(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118616215
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603384
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603390
3-[4-[2-hydroxybutyl(2-hydroxypropyl)amino]butyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 129239447
3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione
CID 162120945
6-[4-[bis(2-hydroxypentadecyl)amino]butyl]-1-(2-hydroxypentadecyl)-3-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;3-[4-[bis(2-hydroxypentadecyl)amino]butyl]-6-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;6-[4-[bis(2-hydroxytetradecyl)amino]butyl]-3-[4-[2-hydroxypropyl(2-methyltetradecyl)amino]butyl]-1-(2-hydroxytetradecyl)piperazine-2,5-dione
CID 157070862
3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione
CID 161055103
3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]-1-(2-hydroxyundecyl)piperazine-2,5-dione;3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]piperazine-2,5-dione
CID 161002403
2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate
CID 171080433
S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate
CID 167380911

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione?
The IUPAC name of 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione (CID 167202020) is 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione.
What is the SMILES notation for 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione?
The canonical SMILES for 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione is CC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)Cl)CC(O)Cl)NC1=O)CC(C)O.
What is the InChIKey of 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione?
The InChIKey is KBWNYLZCVWHAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42Cl2N4O6/c1-15(29)11-27(12-16(2)30)9-5-3-7-17-21(33)26-18(22(34)25-17)8-4-6-10-28(13-19(23)31)14-20(24)32/h15-20,29-32H,3-14H2,1-2H3,(H,25,34)(H,26,33).
What are the key properties of 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione?
3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione has a molecular weight of 529.51 g/mol, XLogP of -0.21, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-chloro-2-hydroxyethyl)amino]butyl]-6-[4-[bis(2-hydroxypropyl)amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 167202020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).