butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride

C20H33ClN2O3 — CID 54599614

IUPACbutyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
SMILESCCCCOC(=O)c1ccc(NC(=O)CCCCN(CC)CC)cc1.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-4-7-16-25-20(24)17-11-13-18(14-12-17)21-19(23)10-8-9-15-22(5-2)6-3;/h11-14H,4-10,15-16H2,1-3H3,(H,21,23);1H
InChIKeySXCQOOMDBRXYCE-UHFFFAOYSA-N
MW384.95 g/mol
LogP4.52
Rot. Bonds12

About butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride

butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride (PubChem CID 54599614) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride.

Molecular Properties

Compound Namebutyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
PubChem CID54599614
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Namebutyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
SMILESCCCCOC(=O)c1ccc(NC(=O)CCCCN(CC)CC)cc1.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-4-7-16-25-20(24)17-11-13-18(14-12-17)21-19(23)10-8-9-15-22(5-2)6-3;/h11-14H,4-10,15-16H2,1-3H3,(H,21,23);1H
InChIKeySXCQOOMDBRXYCE-UHFFFAOYSA-N
XLogP4.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(decanoylamino)benzoate
CID 3404776
6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
CID 178072250
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride?
The IUPAC name of butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride (CID 54599614) is butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride.
What is the SMILES notation for butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride?
The canonical SMILES for butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride is CCCCOC(=O)c1ccc(NC(=O)CCCCN(CC)CC)cc1.Cl.
What is the InChIKey of butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride?
The InChIKey is SXCQOOMDBRXYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3.ClH/c1-4-7-16-25-20(24)17-11-13-18(14-12-17)21-19(23)10-8-9-15-22(5-2)6-3;/h11-14H,4-10,15-16H2,1-3H3,(H,21,23);1H.
What are the key properties of butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride?
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride is sourced from PubChem (CID 54599614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).