N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide

C17H21NO4 — CID 124567130

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@H]2C=CC(=O)CC2)c(OC)c1
InChIInChI=1S/C17H21NO4/c1-21-15-8-5-13(16(10-15)22-2)11-18-17(20)9-12-3-6-14(19)7-4-12/h3,5-6,8,10,12H,4,7,9,11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyNJKVQWVKJQRULH-LBPRGKRZSA-N
MW303.36 g/mol
LogP2.25
Rot. Bonds6

About N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide

N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide (PubChem CID 124567130) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide
PubChem CID124567130
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@H]2C=CC(=O)CC2)c(OC)c1
InChIInChI=1S/C17H21NO4/c1-21-15-8-5-13(16(10-15)22-2)11-18-17(20)9-12-3-6-14(19)7-4-12/h3,5-6,8,10,12H,4,7,9,11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyNJKVQWVKJQRULH-LBPRGKRZSA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2-piperidin-4-ylacetamide
CID 63362840
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
2-(cyclopentylamino)-N-[(2,4-dimethoxyphenyl)methyl]acetamide
CID 63362881
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564
N-[(2,4-dimethoxyphenyl)methyl]-5-oxohexanamide
CID 71443665
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295159
4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-phenylpiperidine-1-carboxamide
CID 52998803
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
N-[(2,4-dimethoxyphenyl)methyl]-2-(4-iodophenoxy)acetamide
CID 55577746

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide (CID 124567130) is N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide is COc1ccc(CNC(=O)C[C@H]2C=CC(=O)CC2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide?
The InChIKey is NJKVQWVKJQRULH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-15-8-5-13(16(10-15)22-2)11-18-17(20)9-12-3-6-14(19)7-4-12/h3,5-6,8,10,12H,4,7,9,11H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide?
N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide has a molecular weight of 303.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[(1S)-4-oxocyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 124567130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).