N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile

C38H49N5O7 — CID 161184178

IUPACN,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile
SMILESCCN(CC)CC.CCOC(=O)c1ccc(CCC(=O)CO)cc1.N#CCC#N.[C-]#[N+]c1c(CCc2ccc(C(=O)OCC)cc2)coc1N
InChIInChI=1S/C16H16N2O3.C13H16O4.C6H15N.C3H2N2/c1-3-20-16(19)12-7-4-11(5-8-12)6-9-13-10-21-15(17)14(13)18-2;1-2-17-13(16)11-6-3-10(4-7-11)5-8-12(15)9-14;1-4-7(5-2)6-3;4-2-1-3-5/h4-5,7-8,10H,3,6,9,17H2,1H3;3-4,6-7,14H,2,5,8-9H2,1H3;4-6H2,1-3H3;1H2
InChIKeyUSWDVSQGJVYARX-UHFFFAOYSA-N
MW687.84 g/mol
LogP6.50
Rot. Bonds14

About N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile

N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile (PubChem CID 161184178) has the molecular formula C38H49N5O7 and a molecular weight of 687.84 g/mol. Its IUPAC name is N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile.

Molecular Properties

Compound NameN,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile
PubChem CID161184178
Molecular FormulaC38H49N5O7
Molecular Weight687.84 g/mol
Exact Mass687.36
IUPAC NameN,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile
SMILESCCN(CC)CC.CCOC(=O)c1ccc(CCC(=O)CO)cc1.N#CCC#N.[C-]#[N+]c1c(CCc2ccc(C(=O)OCC)cc2)coc1N
InChIInChI=1S/C16H16N2O3.C13H16O4.C6H15N.C3H2N2/c1-3-20-16(19)12-7-4-11(5-8-12)6-9-13-10-21-15(17)14(13)18-2;1-2-17-13(16)11-6-3-10(4-7-11)5-8-12(15)9-14;1-4-7(5-2)6-3;4-2-1-3-5/h4-5,7-8,10H,3,6,9,17H2,1H3;3-4,6-7,14H,2,5,8-9H2,1H3;4-6H2,1-3H3;1H2
InChIKeyUSWDVSQGJVYARX-UHFFFAOYSA-N
XLogP6.50
TPSA184.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-[2-(4-ethoxycarbonylphenyl)ethyl]furan-3-carboxylate
CID 19788701
methyl 2-amino-4-[3-(4-ethoxycarbonylphenyl)propyl]furan-3-carboxylate
CID 19788703
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
4-[2-(5-amino-4-methoxycarbonylfuran-3-yl)ethyl]benzoic acid
CID 67881333
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
methyl 2-amino-4-[3-(4-methoxycarbonylphenyl)propyl]furan-3-carboxylate
CID 19788710
ethyl 4-[2-(5-amino-4-cyano-2,3-dihydrofuran-3-yl)ethyl]benzoate
CID 71084285
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile?
The IUPAC name of N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile (CID 161184178) is N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile.
What is the SMILES notation for N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile?
The canonical SMILES for N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile is CCN(CC)CC.CCOC(=O)c1ccc(CCC(=O)CO)cc1.N#CCC#N.[C-]#[N+]c1c(CCc2ccc(C(=O)OCC)cc2)coc1N.
What is the InChIKey of N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile?
The InChIKey is USWDVSQGJVYARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C13H16O4.C6H15N.C3H2N2/c1-3-20-16(19)12-7-4-11(5-8-12)6-9-13-10-21-15(17)14(13)18-2;1-2-17-13(16)11-6-3-10(4-7-11)5-8-12(15)9-14;1-4-7(5-2)6-3;4-2-1-3-5/h4-5,7-8,10H,3,6,9,17H2,1H3;3-4,6-7,14H,2,5,8-9H2,1H3;4-6H2,1-3H3;1H2.
What are the key properties of N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile?
N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile has a molecular weight of 687.84 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;ethyl 4-[2-(5-amino-4-isocyanofuran-3-yl)ethyl]benzoate;ethyl 4-(4-hydroxy-3-oxobutyl)benzoate;propanedinitrile is sourced from PubChem (CID 161184178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).