(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride

C21H28ClN3O2 — CID 119739604

IUPAC(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1)c1ccccc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-21(2,3)19(22)20(26)23-16-12-10-15(11-13-16)14-18(25)24(4)17-8-6-5-7-9-17;/h5-13,19H,14,22H2,1-4H3,(H,23,26);1H/t19-;/m1./s1
InChIKeyRVAOBCPAIWZJJM-FSRHSHDFSA-N
MW389.93 g/mol
LogP3.63
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride (PubChem CID 119739604) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride
PubChem CID119739604
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1)c1ccccc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-21(2,3)19(22)20(26)23-16-12-10-15(11-13-16)14-18(25)24(4)17-8-6-5-7-9-17;/h5-13,19H,14,22H2,1-4H3,(H,23,26);1H/t19-;/m1./s1
InChIKeyRVAOBCPAIWZJJM-FSRHSHDFSA-N
XLogP3.63
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride
CID 119739628
2-amino-2-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride
CID 119739626
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119719016
N-methyl-2-[4-[[2-(2-nitrophenyl)acetyl]amino]phenyl]-N-phenylacetamide
CID 60533837
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119298239
(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide
CID 119808845
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
N-[4-(aminomethyl)phenyl]-N-methyl-2-phenylacetamide
CID 28755638
(2S)-2-amino-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-4-methylpentanamide
CID 119717943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride (CID 119739604) is (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride is CN(C(=O)Cc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1)c1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride?
The InChIKey is RVAOBCPAIWZJJM-FSRHSHDFSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-21(2,3)19(22)20(26)23-16-12-10-15(11-13-16)14-18(25)24(4)17-8-6-5-7-9-17;/h5-13,19H,14,22H2,1-4H3,(H,23,26);1H/t19-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119739604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).