(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C24H34N4O2 — CID 9030363

IUPAC(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)[C@@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C24H34N4O2/c1-7-28(16-20-11-13-21(14-12-20)27(5)6)19(4)24(30)25-15-22(29)26-23-17(2)9-8-10-18(23)3/h8-14,19H,7,15-16H2,1-6H3,(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyMGVYLCBTXSNVIU-IBGZPJMESA-N
MW410.56 g/mol
LogP3.33
Rot. Bonds9

About (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 9030363) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID9030363
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)[C@@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C24H34N4O2/c1-7-28(16-20-11-13-21(14-12-20)27(5)6)19(4)24(30)25-15-22(29)26-23-17(2)9-8-10-18(23)3/h8-14,19H,7,15-16H2,1-6H3,(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyMGVYLCBTXSNVIU-IBGZPJMESA-N
XLogP3.33
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9030159
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9041912
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]propanamide
CID 112769821
(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9042651
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9037230
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 9038911
(2S)-2-(diethylamino)-N-(2,6-dimethylphenyl)propanamide
CID 7044016
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[methyl(naphthalen-2-yl)amino]propanamide
CID 78789203
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 42888919
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 9042589
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2,4-dimethylphenyl)methyl-methylamino]propanamide
CID 9045922
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanamide
CID 46823246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 9030363) is (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is CCN(Cc1ccc(N(C)C)cc1)[C@@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is MGVYLCBTXSNVIU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H34N4O2/c1-7-28(16-20-11-13-21(14-12-20)27(5)6)19(4)24(30)25-15-22(29)26-23-17(2)9-8-10-18(23)3/h8-14,19H,7,15-16H2,1-6H3,(H,25,30)(H,26,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 410.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9030363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).