diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate

C21H24ClNO4 — CID 16753203

IUPACdiethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO4/c1-3-26-19(24)14-18(21(25)27-4-2)20(15-10-12-16(22)13-11-15)23-17-8-6-5-7-9-17/h5-13,18,20,23H,3-4,14H2,1-2H3
InChIKeyKNIJARTUBCPWTA-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.63
Rot. Bonds9

About diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate

diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate (PubChem CID 16753203) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
PubChem CID16753203
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namediethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO4/c1-3-26-19(24)14-18(21(25)27-4-2)20(15-10-12-16(22)13-11-15)23-17-8-6-5-7-9-17/h5-13,18,20,23H,3-4,14H2,1-2H3
InChIKeyKNIJARTUBCPWTA-UHFFFAOYSA-N
XLogP4.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
ethyl 3-anilinohexanoate
CID 10354056
ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate
CID 11359547
ethyl (3S)-3-anilinopentanoate
CID 101375253
3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride
CID 70257960
diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
CID 101418575
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
diethyl 2-anilinopentanedioate
CID 138963632
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate?
The IUPAC name of diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate (CID 16753203) is diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate.
What is the SMILES notation for diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate?
The canonical SMILES for diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate is CCOC(=O)CC(C(=O)OCC)C(Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate?
The InChIKey is KNIJARTUBCPWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-3-26-19(24)14-18(21(25)27-4-2)20(15-10-12-16(22)13-11-15)23-17-8-6-5-7-9-17/h5-13,18,20,23H,3-4,14H2,1-2H3.
What are the key properties of diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate?
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate has a molecular weight of 389.88 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate is sourced from PubChem (CID 16753203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).