1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione

C20H29NO4 — CID 70948197

IUPAC1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione
SMILESCC[C@@H](NC=C(C(C)=O)C(=O)c1cc(C)c(OC)cc1OC)C(C)C
InChIInChI=1S/C20H29NO4/c1-8-17(12(2)3)21-11-16(14(5)22)20(23)15-9-13(4)18(24-6)10-19(15)25-7/h9-12,17,21H,8H2,1-7H3/t17-/m1/s1
InChIKeyVVRSQNPWNAPQDA-QGZVFWFLSA-N
MW347.46 g/mol
LogP3.69
Rot. Bonds9

About 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione

1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione (PubChem CID 70948197) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione
PubChem CID70948197
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione
SMILESCC[C@@H](NC=C(C(C)=O)C(=O)c1cc(C)c(OC)cc1OC)C(C)C
InChIInChI=1S/C20H29NO4/c1-8-17(12(2)3)21-11-16(14(5)22)20(23)15-9-13(4)18(24-6)10-19(15)25-7/h9-12,17,21H,8H2,1-7H3/t17-/m1/s1
InChIKeyVVRSQNPWNAPQDA-QGZVFWFLSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione with MolForge

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Related Compounds

(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 58019116
(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 59551828
4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one
CID 153125397
1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129212
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129213
2-(ethylamino)-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 112512495
2-amino-3,5-dimethoxy-N-(2-methylpentan-3-yl)benzamide
CID 115950603
3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
CID 98700584
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione?
The IUPAC name of 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione (CID 70948197) is 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione.
What is the SMILES notation for 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione?
The canonical SMILES for 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione is CC[C@@H](NC=C(C(C)=O)C(=O)c1cc(C)c(OC)cc1OC)C(C)C.
What is the InChIKey of 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione?
The InChIKey is VVRSQNPWNAPQDA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29NO4/c1-8-17(12(2)3)21-11-16(14(5)22)20(23)15-9-13(4)18(24-6)10-19(15)25-7/h9-12,17,21H,8H2,1-7H3/t17-/m1/s1.
What are the key properties of 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione?
1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione has a molecular weight of 347.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione is sourced from PubChem (CID 70948197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).