(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide

C13H18N2O4 — CID 173193675

IUPAC(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide
SMILESCOc1ccc(CNC(=O)C[C@H](C)C(N)=O)c(O)c1
InChIInChI=1S/C13H18N2O4/c1-8(13(14)18)5-12(17)15-7-9-3-4-10(19-2)6-11(9)16/h3-4,6,8,16H,5,7H2,1-2H3,(H2,14,18)(H,15,17)/t8-/m0/s1
InChIKeyATPRLVDNRKMRLX-QMMMGPOBSA-N
MW266.30 g/mol
LogP0.53
Rot. Bonds6

About (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide

(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide (PubChem CID 173193675) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide.

Molecular Properties

Compound Name(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide
PubChem CID173193675
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide
SMILESCOc1ccc(CNC(=O)C[C@H](C)C(N)=O)c(O)c1
InChIInChI=1S/C13H18N2O4/c1-8(13(14)18)5-12(17)15-7-9-3-4-10(19-2)6-11(9)16/h3-4,6,8,16H,5,7H2,1-2H3,(H2,14,18)(H,15,17)/t8-/m0/s1
InChIKeyATPRLVDNRKMRLX-QMMMGPOBSA-N
XLogP0.53
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 89189876
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 20993607
3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119802030
2-hydroxy-3-[(2-hydroxy-4-methoxyphenyl)methylamino]propanamide
CID 106171414
2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 61499464
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269
2-chloro-N-[2-(2-hydroxy-4-methoxyphenyl)ethyl]propanamide
CID 82109866
2-[(2-aminoethylamino)methyl]-5-methoxyphenol
CID 61261958
2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600
2-[4-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrazol-1-yl]acetamide
CID 61263067
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 115598846

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide?
The IUPAC name of (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide (CID 173193675) is (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide.
What is the SMILES notation for (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide?
The canonical SMILES for (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide is COc1ccc(CNC(=O)C[C@H](C)C(N)=O)c(O)c1.
What is the InChIKey of (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide?
The InChIKey is ATPRLVDNRKMRLX-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(13(14)18)5-12(17)15-7-9-3-4-10(19-2)6-11(9)16/h3-4,6,8,16H,5,7H2,1-2H3,(H2,14,18)(H,15,17)/t8-/m0/s1.
What are the key properties of (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide?
(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide has a molecular weight of 266.30 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide is sourced from PubChem (CID 173193675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).