(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid

C16H24ClN3O3 — CID 7166042

IUPAC(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCN[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H24ClN3O3/c1-3-20(4-2)10-9-18-14(16(22)23)11-15(21)19-13-7-5-12(17)6-8-13/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyVFCICZRCXXDCFD-CQSZACIVSA-N
MW341.84 g/mol
LogP2.05
Rot. Bonds10

About (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid

(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid (PubChem CID 7166042) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
PubChem CID7166042
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCN[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H24ClN3O3/c1-3-20(4-2)10-9-18-14(16(22)23)11-15(21)19-13-7-5-12(17)6-8-13/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyVFCICZRCXXDCFD-CQSZACIVSA-N
XLogP2.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
N-(4-chlorophenyl)-3-(diethylamino)propanamide
CID 109030730
4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 4020703
(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
CID 30642673
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631680
(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
CID 7591289
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
N-(4-chlorophenyl)-3-(dimethylamino)butanamide
CID 123590846

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid (CID 7166042) is (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid is CCN(CC)CCN[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The InChIKey is VFCICZRCXXDCFD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-3-20(4-2)10-9-18-14(16(22)23)11-15(21)19-13-7-5-12(17)6-8-13/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid has a molecular weight of 341.84 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7166042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).