diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate

C20H40N2O4 — CID 90306268

IUPACdiethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate
SMILESCCCC(CC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H40N2O4/c1-6-11-17(7-2)21-13-10-12-16(5)15-22-18(20(24)26-9-4)14-19(23)25-8-3/h16-18,21-22H,6-15H2,1-5H3
InChIKeyPZCKWLXLTWNDGM-UHFFFAOYSA-N
MW372.55 g/mol
LogP3.05
Rot. Bonds16

About diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate

diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate (PubChem CID 90306268) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate
PubChem CID90306268
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC Namediethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate
SMILESCCCC(CC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H40N2O4/c1-6-11-17(7-2)21-13-10-12-16(5)15-22-18(20(24)26-9-4)14-19(23)25-8-3/h16-18,21-22H,6-15H2,1-5H3
InChIKeyPZCKWLXLTWNDGM-UHFFFAOYSA-N
XLogP3.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanoate
CID 159301516
diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate
CID 118445194
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate
CID 125469320
ethyl 4-oxo-3-(pentylamino)pentanoate
CID 82322145
ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
CID 22387093
3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium
CID 58912390
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate
CID 106237052
ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate
CID 115889515
ethyl 2-(propylamino)pentanoate
CID 21021838

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate?
The IUPAC name of diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate (CID 90306268) is diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate.
What is the SMILES notation for diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate?
The canonical SMILES for diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate is CCCC(CC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate?
The InChIKey is PZCKWLXLTWNDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O4/c1-6-11-17(7-2)21-13-10-12-16(5)15-22-18(20(24)26-9-4)14-19(23)25-8-3/h16-18,21-22H,6-15H2,1-5H3.
What are the key properties of diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate?
diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate has a molecular weight of 372.55 g/mol, XLogP of 3.05, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate is sourced from PubChem (CID 90306268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).