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

C23H32N4O2 — CID 9030159

IUPAC(2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H32N4O2/c1-16-8-7-9-17(2)22(16)25-21(28)14-24-23(29)18(3)27(6)15-19-10-12-20(13-11-19)26(4)5/h7-13,18H,14-15H2,1-6H3,(H,24,29)(H,25,28)/t18-/m1/s1
InChIKeyDJXBDYADYCKELX-GOSISDBHSA-N
MW396.54 g/mol
LogP2.94
Rot. Bonds8

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

(2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 9030159) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID9030159
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name(2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H32N4O2/c1-16-8-7-9-17(2)22(16)25-21(28)14-24-23(29)18(3)27(6)15-19-10-12-20(13-11-19)26(4)5/h7-13,18H,14-15H2,1-6H3,(H,24,29)(H,25,28)/t18-/m1/s1
InChIKeyDJXBDYADYCKELX-GOSISDBHSA-N
XLogP2.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.94
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)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9041912
(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9030363
(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9042651
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 9038911
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9037230
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanamide
CID 46823246
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-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]propanamide
CID 60524407
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[methyl(naphthalen-2-yl)amino]propanamide
CID 78789203
(2S)-N-(2,6-dimethylphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494913

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 9030159) is (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is DJXBDYADYCKELX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16-8-7-9-17(2)22(16)25-21(28)14-24-23(29)18(3)27(6)15-19-10-12-20(13-11-19)26(4)5/h7-13,18H,14-15H2,1-6H3,(H,24,29)(H,25,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
(2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 396.54 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9030159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).