butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate

C21H39NO6 — CID 59204058

IUPACbutyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
SMILESCCCCOC(=O)CCN(CCC(=O)OCCCC)CCC(=O)OCCCC
InChIInChI=1S/C21H39NO6/c1-4-7-16-26-19(23)10-13-22(14-11-20(24)27-17-8-5-2)15-12-21(25)28-18-9-6-3/h4-18H2,1-3H3
InChIKeyISCOOJXNULVOPU-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.49
Rot. Bonds18

About butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate

butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate (PubChem CID 59204058) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
PubChem CID59204058
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Namebutyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
SMILESCCCCOC(=O)CCN(CCC(=O)OCCCC)CCC(=O)OCCCC
InChIInChI=1S/C21H39NO6/c1-4-7-16-26-19(23)10-13-22(14-11-20(24)27-17-8-5-2)15-12-21(25)28-18-9-6-3/h4-18H2,1-3H3
InChIKeyISCOOJXNULVOPU-UHFFFAOYSA-N
XLogP3.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
butyl 3-[ethyl(methyl)amino]propanoate
CID 20769162
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 13007527
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
methyl 3-[2-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-ethylamino]ethyl-ethylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207758

Frequently Asked Questions

What is the IUPAC name of butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate (CID 59204058) is butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate is CCCCOC(=O)CCN(CCC(=O)OCCCC)CCC(=O)OCCCC.
What is the InChIKey of butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate?
The InChIKey is ISCOOJXNULVOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6/c1-4-7-16-26-19(23)10-13-22(14-11-20(24)27-17-8-5-2)15-12-21(25)28-18-9-6-3/h4-18H2,1-3H3.
What are the key properties of butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate?
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate has a molecular weight of 401.54 g/mol, XLogP of 3.49, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 59204058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).