(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C25H35N3O2 — CID 9042651

IUPAC(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H35N3O2/c1-17-9-8-10-18(2)23(17)27-22(29)15-26-24(30)19(3)28(7)16-20-11-13-21(14-12-20)25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,26,30)(H,27,29)/t19-/m0/s1
InChIKeyNVAQZERVYJFUGV-IBGZPJMESA-N
MW409.57 g/mol
LogP4.18
Rot. Bonds7

About (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 9042651) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID9042651
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H35N3O2/c1-17-9-8-10-18(2)23(17)27-22(29)15-26-24(30)19(3)28(7)16-20-11-13-21(14-12-20)25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,26,30)(H,27,29)/t19-/m0/s1
InChIKeyNVAQZERVYJFUGV-IBGZPJMESA-N
XLogP4.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9041912
(2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9030159
(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
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]propanamide
CID 60524407
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2,4-dimethylphenyl)methyl-methylamino]propanamide
CID 9045922
(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9030363
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8858892
(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9129665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 9042651) is (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is NVAQZERVYJFUGV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N3O2/c1-17-9-8-10-18(2)23(17)27-22(29)15-26-24(30)19(3)28(7)16-20-11-13-21(14-12-20)25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,26,30)(H,27,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 409.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9042651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).