(2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride

C16H27ClN2O4 — CID 119802002

IUPAC(2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride
SMILESCOc1cc(N(C)C(=O)[C@@H](N)C(C)(C)C)cc(OC)c1OC.Cl
InChIInChI=1S/C16H26N2O4.ClH/c1-16(2,3)14(17)15(19)18(4)10-8-11(20-5)13(22-7)12(9-10)21-6;/h8-9,14H,17H2,1-7H3;1H/t14-;/m1./s1
InChIKeyDMJDIDRBFWOZMI-PFEQFJNWSA-N
MW346.86 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride

(2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride (PubChem CID 119802002) has the molecular formula C16H27ClN2O4 and a molecular weight of 346.86 g/mol. Its IUPAC name is (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride
PubChem CID119802002
Molecular FormulaC16H27ClN2O4
Molecular Weight346.86 g/mol
Exact Mass346.17
IUPAC Name(2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride
SMILESCOc1cc(N(C)C(=O)[C@@H](N)C(C)(C)C)cc(OC)c1OC.Cl
InChIInChI=1S/C16H26N2O4.ClH/c1-16(2,3)14(17)15(19)18(4)10-8-11(20-5)13(22-7)12(9-10)21-6;/h8-9,14H,17H2,1-7H3;1H/t14-;/m1./s1
InChIKeyDMJDIDRBFWOZMI-PFEQFJNWSA-N
XLogP2.47
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-methyl-2-(4-methylphenyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 120668821
2-amino-N-methyl-2-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 120593249
(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 127265552
[1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl] carbamate
CID 174829596
(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol
CID 171160835
2-amino-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 83541837
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
2-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N,3,3-trimethylbutanamide
CID 76896843
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929356
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 76894868
(2S)-2-amino-N-[(2-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 61157066
2-(4-aminophenyl)-N-methyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 119801988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride (CID 119802002) is (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride is COc1cc(N(C)C(=O)[C@@H](N)C(C)(C)C)cc(OC)c1OC.Cl.
What is the InChIKey of (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride?
The InChIKey is DMJDIDRBFWOZMI-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H26N2O4.ClH/c1-16(2,3)14(17)15(19)18(4)10-8-11(20-5)13(22-7)12(9-10)21-6;/h8-9,14H,17H2,1-7H3;1H/t14-;/m1./s1.
What are the key properties of (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride?
(2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride is sourced from PubChem (CID 119802002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).