ethyl (2S)-2-anilino-4-(diethylamino)butanoate

C16H26N2O2 — CID 125470066

IUPACethyl (2S)-2-anilino-4-(diethylamino)butanoate
SMILESCCOC(=O)[C@H](CCN(CC)CC)Nc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-4-18(5-2)13-12-15(16(19)20-6-3)17-14-10-8-7-9-11-14/h7-11,15,17H,4-6,12-13H2,1-3H3/t15-/m0/s1
InChIKeyIDQZCSRGFOYKRM-HNNXBMFYSA-N
MW278.40 g/mol
LogP2.76
Rot. Bonds9

About ethyl (2S)-2-anilino-4-(diethylamino)butanoate

ethyl (2S)-2-anilino-4-(diethylamino)butanoate (PubChem CID 125470066) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl (2S)-2-anilino-4-(diethylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-anilino-4-(diethylamino)butanoate
PubChem CID125470066
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl (2S)-2-anilino-4-(diethylamino)butanoate
SMILESCCOC(=O)[C@H](CCN(CC)CC)Nc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-4-18(5-2)13-12-15(16(19)20-6-3)17-14-10-8-7-9-11-14/h7-11,15,17H,4-6,12-13H2,1-3H3/t15-/m0/s1
InChIKeyIDQZCSRGFOYKRM-HNNXBMFYSA-N
XLogP2.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
diethyl 2-anilinopentanedioate
CID 138963632
ethyl (2R)-2-anilinotridecanoate
CID 155931058
methyl 2-anilinopentanoate
CID 60992581
1-N,1-N-diethyl-3-N-phenylbutane-1,3-diamine
CID 23009471
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
methyl 2-anilinooctanoate
CID 54889679
ethyl 3-anilinohexanoate
CID 10354056
(2S)-2-anilinopentanoic acid
CID 22847649
ethyl 4-[ethyl(propyl)amino]-2-(methylamino)butanoate
CID 63028830
methyl (2R)-2-anilinobutanoate
CID 51891380
2-anilinoheptanamide
CID 61005049

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-anilino-4-(diethylamino)butanoate?
The IUPAC name of ethyl (2S)-2-anilino-4-(diethylamino)butanoate (CID 125470066) is ethyl (2S)-2-anilino-4-(diethylamino)butanoate.
What is the SMILES notation for ethyl (2S)-2-anilino-4-(diethylamino)butanoate?
The canonical SMILES for ethyl (2S)-2-anilino-4-(diethylamino)butanoate is CCOC(=O)[C@H](CCN(CC)CC)Nc1ccccc1.
What is the InChIKey of ethyl (2S)-2-anilino-4-(diethylamino)butanoate?
The InChIKey is IDQZCSRGFOYKRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-18(5-2)13-12-15(16(19)20-6-3)17-14-10-8-7-9-11-14/h7-11,15,17H,4-6,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-anilino-4-(diethylamino)butanoate?
ethyl (2S)-2-anilino-4-(diethylamino)butanoate has a molecular weight of 278.40 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-anilino-4-(diethylamino)butanoate is sourced from PubChem (CID 125470066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).