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

C22H29N3O3 — CID 9038911

IUPAC(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H29N3O3/c1-15-7-6-8-16(2)21(15)24-20(26)13-23-22(27)17(3)25(4)14-18-9-11-19(28-5)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyFSZPVHFFFXICHH-KRWDZBQOSA-N
MW383.49 g/mol
LogP2.89
Rot. Bonds8

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

(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide (PubChem CID 9038911) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
PubChem CID9038911
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H29N3O3/c1-15-7-6-8-16(2)21(15)24-20(26)13-23-22(27)17(3)25(4)14-18-9-11-19(28-5)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyFSZPVHFFFXICHH-KRWDZBQOSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanamide
CID 46823246
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9037230
(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)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9042651
(2S)-N-(2,6-dimethylphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494913
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
(2R)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)propanamide
CID 8760980
(2S)-2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9030363

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide (CID 9038911) is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide is COc1ccc(CN(C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is FSZPVHFFFXICHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-7-6-8-16(2)21(15)24-20(26)13-23-22(27)17(3)25(4)14-18-9-11-19(28-5)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide?
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 383.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 9038911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).