dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate

C35H69N3O4 — CID 118924386

IUPACdodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)N1CCN(C)CC1
InChIInChI=1S/C35H69N3O4/c1-4-6-8-10-12-14-16-18-20-22-32-41-34(39)24-26-37(38-30-28-36(3)29-31-38)27-25-35(40)42-33-23-21-19-17-15-13-11-9-7-5-2/h4-33H2,1-3H3
InChIKeyOMJUKNQEPOYROA-UHFFFAOYSA-N
MW595.95 g/mol
LogP8.16
Rot. Bonds29

About dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate

dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate (PubChem CID 118924386) has the molecular formula C35H69N3O4 and a molecular weight of 595.95 g/mol. Its IUPAC name is dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate.

Molecular Properties

Compound Namedodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate
PubChem CID118924386
Molecular FormulaC35H69N3O4
Molecular Weight595.95 g/mol
Exact Mass595.53
IUPAC Namedodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)N1CCN(C)CC1
InChIInChI=1S/C35H69N3O4/c1-4-6-8-10-12-14-16-18-20-22-32-41-34(39)24-26-37(38-30-28-36(3)29-31-38)27-25-35(40)42-33-23-21-19-17-15-13-11-9-7-5-2/h4-33H2,1-3H3
InChIKeyOMJUKNQEPOYROA-UHFFFAOYSA-N
XLogP8.16
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-[(4-methylpiperazin-1-yl)-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 122647202
dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate;dodecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate;hexadecyl 3-[(3-hexadecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate;hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate;hexyl 3-[(3-hexoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate;hexyl 3-[(4-methylpiperazin-1-yl)amino]propanoate;tetradecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate;tetradecyl 3-[(4-methylpiperazin-1-yl)-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 160903118
hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate
CID 118924385
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
dodecyl 3-(dimethylamino)propanoate
CID 11483031
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate?
The IUPAC name of dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate (CID 118924386) is dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate.
What is the SMILES notation for dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate?
The canonical SMILES for dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate is CCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)N1CCN(C)CC1.
What is the InChIKey of dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate?
The InChIKey is OMJUKNQEPOYROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N3O4/c1-4-6-8-10-12-14-16-18-20-22-32-41-34(39)24-26-37(38-30-28-36(3)29-31-38)27-25-35(40)42-33-23-21-19-17-15-13-11-9-7-5-2/h4-33H2,1-3H3.
What are the key properties of dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate?
dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate has a molecular weight of 595.95 g/mol, XLogP of 8.16, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate is sourced from PubChem (CID 118924386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).