butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate

C19H38N2O4 — CID 18739968

IUPACbutyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate
SMILESCCCCOC(=O)CCNCN(CCCC)CCC(=O)OCCCC
InChIInChI=1S/C19H38N2O4/c1-4-7-13-21(14-11-19(23)25-16-9-6-3)17-20-12-10-18(22)24-15-8-5-2/h20H,4-17H2,1-3H3
InChIKeyWRNMWMCTQDQZPP-UHFFFAOYSA-N
MW358.52 g/mol
LogP3.10
Rot. Bonds17

About butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate

butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate (PubChem CID 18739968) has the molecular formula C19H38N2O4 and a molecular weight of 358.52 g/mol. Its IUPAC name is butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate.

Molecular Properties

Compound Namebutyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate
PubChem CID18739968
Molecular FormulaC19H38N2O4
Molecular Weight358.52 g/mol
Exact Mass358.28
IUPAC Namebutyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate
SMILESCCCCOC(=O)CCNCN(CCCC)CCC(=O)OCCCC
InChIInChI=1S/C19H38N2O4/c1-4-7-13-21(14-11-19(23)25-16-9-6-3)17-20-12-10-18(22)24-15-8-5-2/h20H,4-17H2,1-3H3
InChIKeyWRNMWMCTQDQZPP-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate?
The IUPAC name of butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate (CID 18739968) is butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate.
What is the SMILES notation for butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate?
The canonical SMILES for butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate is CCCCOC(=O)CCNCN(CCCC)CCC(=O)OCCCC.
What is the InChIKey of butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate?
The InChIKey is WRNMWMCTQDQZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O4/c1-4-7-13-21(14-11-19(23)25-16-9-6-3)17-20-12-10-18(22)24-15-8-5-2/h20H,4-17H2,1-3H3.
What are the key properties of butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate?
butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate has a molecular weight of 358.52 g/mol, XLogP of 3.10, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate is sourced from PubChem (CID 18739968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).